GENERAL INFO
Title:
A-Int1a
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23902
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Escofet, Imma
Formula:
C59H64F12AuNO2P
Calculation type:
Geometry optimization Minimum
Method(s):
RBP86 - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4167.37188981
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0034
27.0290
33.8547
43.5055
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-434.7750
-270.4009
-124.4745
-13.9415
-26.2905
187.4602
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4167.37188981
Eh
Zero-point correction
1.092609
Eh
Thermal correction to Energy
1.170494
Eh
Thermal correction to Enthalpy
1.171438
Eh
Thermal correction to Gibbs Free Energy
0.977482
Eh
Sum of electronic and zero-point Energies
-4166.279281
Eh
Sum of electronic and thermal Energies
-4166.201396
Eh
Sum of electronic and thermal Enthalpies
-4166.200452
Eh
Sum of electronic and thermal Free Energies
-4166.394407
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8855
19.6647
22.6478
25.2599
26.6480
32.2237
33.9842
35.2950
37.1432
39.6963
44.4176
47.8074
50.8999
51.6283
55.8679
58.1804
63.0083
63.1802
64.1975
65.9944
69.9415
71.6373
76.5967
81.9868
82.3355
87.3640
91.8555
96.9127
99.0590
100.7686
104.7607
106.8355
110.3246
112.1390
113.6013
114.5001
117.7796
119.2536
122.3542
129.2579
132.4592
140.8341
141.6549
145.6487
147.5454
157.9095
161.4380
164.0846
165.3049
166.2020
179.3850
185.3639
197.5715
198.9749
204.6605
210.6157
215.0111
223.1470
226.1256
228.0800
231.0520
244.8413
248.5877
249.7989
253.2243
259.3295
261.7373
266.1900
270.9023
273.5420
274.0364
277.2297
281.1974
284.3516
287.7244
290.5564
295.5140
300.3905
305.0635
307.3096
312.8912
314.4044
320.3385
320.9788
329.2379
330.8061
334.1531
342.2576
345.0387
352.4927
353.5029
372.1978
377.5623
378.8972
388.4094
392.3072
397.3635
402.6199
405.3721
406.3640
408.4866
413.7912
416.6569
418.7413
426.2527
429.0518
433.1802
441.9622
444.4569
457.1399
459.2102
472.7981
475.4109
476.2815
482.2538
485.3762
487.7610
498.8934
500.0052
512.2153
514.6162
519.9671
530.5589
531.6405
535.7363
541.9354
548.0734
565.6225
566.1679
569.8800
577.0236
584.9532
593.5057
594.9951
613.0774
622.5271
623.2370
627.7605
637.8613
639.1181
642.1597
649.8000
650.8243
663.2141
667.9391
686.8445
687.0307
689.4885
693.0865
707.3805
715.2258
719.1173
724.1151
730.3381
747.4307
749.7236
758.6885
765.0838
782.5493
790.7398
800.1815
801.8380
808.3042
816.7232
823.1996
828.8230
832.7768
835.2449
845.9862
857.7202
858.2446
860.5205
869.2994
870.4283
884.2225
885.9365
889.3676
898.7061
902.8399
905.3684
906.2308
912.3748
915.8755
919.6208
928.1053
930.4398
930.8959
931.4133
935.5162
939.4182
941.4509
946.9694
948.3220
949.9866
957.9625
960.9522
963.3922
964.4200
970.2951
970.8057
982.9373
985.8472
988.7212
989.8630
991.7476
994.5379
996.9066
1013.5377
1017.8375
1018.3128
1020.9128
1023.2310
1029.4447
1030.5489
1031.9387
1034.2025
1039.1336
1058.8330
1068.2215
1075.0074
1078.3728
1079.0915
1083.7335
1085.5939
1087.1552
1089.8621
1094.0446
1097.2944
1099.2233
1101.7789
1109.6658
1113.5129
1113.8499
1121.5305
1126.6927
1130.2214
1133.7773
1140.9292
1143.2714
1149.7195
1150.7101
1157.4150
1159.6500
1159.8893
1162.2103
1171.3379
1172.7987
1175.4889
1177.5139
1182.6449
1183.4716
1188.3426
1189.1093
1189.7621
1194.3919
1195.9871
1197.1493
1207.1255
1208.7468
1224.9548
1238.2906
1239.0875
1241.2710
1242.2993
1243.5381
1248.9633
1255.4682
1260.4719
1271.2174
1280.3821
1288.7583
1289.9390
1291.8794
1295.2400
1300.4179
1304.3846
1304.6357
1314.2823
1314.4206
1320.8967
1322.2336
1323.7516
1335.6182
1344.9782
1346.9851
1351.5508
1357.6848
1365.5559
1375.4492
1376.1471
1378.3656
1380.3487
1382.7834
1384.7593
1386.4042
1388.2646
1391.7092
1397.3012
1405.3374
1411.8426
1420.7017
1423.9261
1434.4881
1441.8638
1444.8179
1446.4330
1447.1918
1449.9339
1450.4596
1450.7251
1452.2506
1455.0587
1456.4779
1456.9612
1459.5587
1459.8023
1461.7532
1463.2471
1463.9253
1465.0528
1465.5694
1467.4278
1468.8668
1470.4347
1473.2192
1473.9234
1475.9266
1476.5645
1478.2082
1484.5512
1486.3435
1488.3009
1488.7508
1488.9479
1497.5643
1503.0181
1503.1884
1504.5109
1555.7872
1565.4528
1575.7772
1591.0950
1600.3230
1602.6537
1609.8175
1610.6899
1612.9854
1614.9108
1686.3599
2089.6709
2851.3900
2889.3357
2911.4114
2928.5999
2934.7189
2946.1936
2951.2603
2960.5245
2961.3339
2965.9707
2966.9223
2971.8332
2973.9717
2974.8954
2978.8818
2981.5488
2982.3277
2993.0040
2998.7747
3003.0023
3005.1762
3007.2404
3007.3626
3014.9529
3019.8349
3030.6907
3038.4806
3040.6013
3045.0819
3045.3074
3045.8608
3048.6534
3049.0294
3056.3277
3058.2977
3063.4607
3064.4836
3064.7763
3065.7521
3071.6517
3073.5634
3075.4897
3077.6214
3084.4043
3086.2805
3102.9777
3112.3753
3120.2528
3124.5778
3126.5887
3129.5696
3134.8627
3137.1996
3142.4835
3145.2169
3146.9757
3148.2197
3149.0983
3160.6853
3167.2861
3169.5173
3176.0175
3179.3047
3179.5309
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0034
27.0290
33.8546
43.5055
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-434.7749
-270.4011
-124.4747
-13.9415
-26.2905
187.4600
Report data
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