GENERAL INFO
Title:
D
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/54330
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Sharma, Akhilesh Kumar
Formula:
C55H64F6IO14PRh2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3(BJ)
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4361.25713665
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5690
-10.3310
3.4588
11.4644
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-425.5254
-580.6906
-456.6905
40.5853
-2.5542
46.9704
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4361.25713665
Eh
Zero-point correction
1.129595
Eh
Thermal correction to Energy
1.210178
Eh
Thermal correction to Enthalpy
1.211122
Eh
Thermal correction to Gibbs Free Energy
1.014323
Eh
Sum of electronic and zero-point Energies
-4360.127541
Eh
Sum of electronic and thermal Energies
-4360.046958
Eh
Sum of electronic and thermal Enthalpies
-4360.046014
Eh
Sum of electronic and thermal Free Energies
-4360.242814
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.1233
20.3621
22.9527
28.1021
31.0836
32.6975
35.8675
39.4275
45.5763
46.5452
53.1402
54.6975
56.2432
59.1336
60.9673
63.8290
66.8662
70.0938
72.1017
73.3864
77.0573
79.7644
84.4185
85.8754
91.0477
93.0365
94.2653
95.6376
98.8908
99.6441
101.1164
105.8481
108.5780
111.2003
114.0134
119.0883
123.9855
124.8401
128.0869
136.6328
144.2608
149.7183
150.2296
151.9210
157.1517
158.8638
163.2518
163.4314
167.2447
169.8472
171.5354
177.3417
186.3797
192.2104
201.7573
207.8774
217.5257
221.5812
226.2823
230.8466
232.3923
233.9937
234.7588
237.4692
239.3892
240.9673
243.9765
246.6914
251.4282
253.8536
256.4138
259.5841
268.9525
270.6451
273.7651
275.6851
277.9696
282.2761
285.9520
289.3987
292.0487
292.6626
294.0209
296.2485
296.7167
301.2861
301.7054
308.9896
310.0843
314.6683
317.9135
321.2412
325.7887
340.3482
344.7321
346.6033
348.3308
379.7678
382.6055
388.4183
392.7812
395.2207
400.1074
406.1949
411.7178
417.6217
418.6617
419.4490
421.1511
424.8989
425.7445
427.8254
430.4850
437.2088
443.0776
445.3589
446.8433
448.3894
452.0496
454.2496
459.8200
470.0943
478.8052
482.2195
483.8394
502.9613
524.0196
526.5448
529.0578
530.9478
539.3516
540.6841
542.9924
582.0292
588.0145
591.3277
607.7773
610.3913
620.9742
622.5659
627.7375
632.0515
634.9182
637.0818
638.7547
642.5444
644.6414
651.2415
651.6830
660.8204
664.1081
669.6168
688.7476
697.8542
699.3263
717.4019
721.1940
721.4207
723.9158
726.6542
754.6211
763.3080
764.6768
769.4842
774.0697
776.7931
779.0348
780.2038
781.1385
805.9657
806.5959
810.5686
815.8656
820.0751
828.1867
833.8996
836.0459
839.3573
846.0310
846.9234
861.6135
866.8218
869.8964
878.4493
883.7325
897.6958
902.1788
903.1479
908.3836
909.0774
911.8420
919.4838
920.7555
923.5807
924.0706
930.8115
935.0703
938.5990
943.2293
945.5869
948.5494
950.3403
953.9414
955.2182
967.7125
968.6656
969.0358
969.6509
974.0564
980.1749
982.4149
984.0499
985.8315
989.0009
991.9493
992.7069
997.3047
1003.6643
1011.7841
1013.6475
1019.4681
1019.9093
1022.6264
1022.7846
1023.6737
1023.7863
1024.9445
1033.0941
1044.4864
1048.9487
1049.5371
1049.9456
1050.9733
1064.5176
1081.5109
1117.0454
1117.9030
1118.9444
1141.9060
1151.3357
1153.8436
1158.7515
1159.3639
1169.3035
1169.7144
1176.6729
1182.4919
1189.5966
1190.4700
1194.6951
1198.2211
1200.9203
1202.2845
1204.0678
1205.7557
1207.9710
1208.4177
1212.1049
1213.2083
1220.1790
1223.3421
1227.2744
1232.4904
1234.1012
1235.2702
1237.2653
1238.4675
1278.1957
1279.0852
1289.5158
1290.3417
1302.2529
1302.8834
1306.3828
1308.9225
1312.3886
1324.9105
1336.6950
1338.3845
1350.5887
1352.8553
1353.4828
1354.9983
1360.7226
1361.9108
1365.1264
1366.1761
1373.5316
1374.3502
1375.1757
1376.0478
1411.4446
1414.4446
1414.9698
1415.9250
1417.0771
1418.0999
1428.5592
1428.9522
1430.9582
1433.7839
1448.6942
1456.9731
1458.0696
1458.8675
1461.1267
1471.7269
1480.7465
1490.3080
1490.5212
1491.7533
1501.0014
1504.7593
1504.9977
1505.3383
1505.8424
1505.9991
1506.7966
1509.7351
1511.2603
1512.1730
1513.1480
1513.2670
1513.6691
1514.5523
1515.4298
1516.1030
1516.6308
1517.7039
1519.9202
1521.8115
1522.9021
1524.9854
1527.5647
1534.4313
1535.8090
1538.8031
1539.3399
1539.9401
1542.4359
1546.5702
1547.8443
1548.0495
1548.8943
1572.3386
1579.4637
1606.0982
1616.2634
1625.1082
1642.1129
1643.6764
1645.6257
1647.2832
1662.3063
1665.1370
1665.5031
1722.3822
1762.5934
1802.7302
2901.9072
3051.1925
3052.4794
3052.5687
3054.1415
3059.8704
3061.2130
3061.2724
3061.5817
3065.6822
3066.8579
3068.3813
3071.1373
3071.9619
3088.4803
3110.1268
3111.2796
3111.6886
3112.0084
3115.8108
3116.4080
3116.6899
3116.7753
3118.4287
3128.6977
3137.5377
3137.6441
3137.9251
3139.1055
3139.8197
3142.5840
3145.5020
3145.5754
3145.9070
3154.5615
3158.2938
3161.4472
3166.2161
3167.7129
3168.4933
3169.1001
3171.2125
3173.5511
3176.6920
3184.8232
3184.8866
3188.0953
3192.0620
3194.0380
3194.6383
3203.5646
3207.6804
3207.9145
3212.4804
3215.3909
3223.1408
3223.6985
3225.2428
3226.9583
3227.5845
3244.5595
3249.2046
3257.1233
3277.6275
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5690
-10.3311
3.4588
11.4644
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-425.5254
-580.6905
-456.6904
40.5853
-2.5542
46.9704
Report data
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