GENERAL INFO
Title:
t17
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/799
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Kuniyil, Rositha
Formula:
C 49 H 42 O 4 P 2 Pd 1
Calculation type:
Geometry optimization Minimum
Method(s):
RB97D - Grimme-D2
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 (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3002.78059184
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
26.5487
13.0686
5.1070
30.0284
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-417.5289
-333.6797
-312.7472
-78.8729
-37.6816
-6.2590
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3002.78059184
Eh
Zero-point correction
0.762773
Eh
Thermal correction to Energy
0.813827
Eh
Thermal correction to Enthalpy
0.814771
Eh
Thermal correction to Gibbs Free Energy
0.678086
Eh
Sum of electronic and zero-point Energies
-3002.017819
Eh
Sum of electronic and thermal Energies
-3001.966765
Eh
Sum of electronic and thermal Enthalpies
-3001.965821
Eh
Sum of electronic and thermal Free Energies
-3002.102506
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.8906
27.3740
28.6274
35.1233
37.5332
42.4730
47.8236
51.1018
53.7627
55.3372
55.8149
59.5639
68.3445
70.7937
77.7256
79.8828
86.2437
91.3818
92.8165
98.2483
101.8135
105.3605
109.5399
117.1406
125.5335
131.6941
137.7166
143.5466
152.0302
160.2702
164.2460
181.6592
186.4354
197.1307
200.0245
216.9373
226.8442
230.7839
233.3782
240.3130
246.4345
249.7288
252.7387
257.0116
261.0545
262.1225
277.0115
283.4278
287.7347
303.2200
321.7624
369.4369
379.4637
400.2709
402.1158
404.0808
408.4314
411.8059
412.6935
414.4600
420.5648
422.8107
429.5269
434.2491
444.9826
454.3394
464.1521
464.5683
476.5580
485.4746
487.8926
496.8790
505.8131
508.6060
519.2799
525.1768
532.7336
539.4211
541.6751
582.0569
607.3002
612.7924
613.4922
614.7564
615.0858
616.4841
616.8073
633.6530
662.0570
671.8782
676.4880
685.5847
686.5662
689.0135
690.4930
691.2064
694.5412
697.2288
698.6625
702.5310
712.9118
727.0333
733.1164
738.3023
738.8928
740.3680
745.9696
749.9265
756.1411
756.6750
770.1445
773.7969
793.5301
798.3234
830.4520
840.8238
842.3285
845.8345
846.6035
849.2032
862.1131
864.1379
904.8761
912.5043
913.6271
921.7736
924.2526
925.3818
939.2933
941.4971
948.6600
953.3608
956.1410
957.0380
957.1593
961.0303
968.6261
970.3002
972.2848
975.8137
977.3230
979.0550
982.1395
983.9106
984.5549
984.9228
987.8161
989.4064
996.9742
1001.8597
1002.8251
1019.1007
1019.5534
1020.6048
1020.8706
1027.3375
1028.1680
1034.7968
1054.6244
1055.1092
1060.9240
1065.9442
1073.8256
1074.8537
1080.3589
1080.9510
1082.1680
1083.7480
1089.2044
1091.7976
1092.3588
1094.3477
1110.4224
1124.0272
1139.9458
1141.1882
1142.2015
1142.3383
1142.9017
1145.5345
1147.9473
1173.7274
1180.3881
1183.7856
1185.8073
1187.3489
1188.2105
1194.4836
1201.6289
1223.8842
1260.1418
1261.4970
1273.6979
1282.0822
1305.0982
1312.2020
1313.1975
1314.9141
1319.2006
1325.4507
1338.3985
1341.3265
1343.8489
1345.7888
1347.0460
1348.3167
1359.9690
1365.7245
1375.8407
1393.5511
1400.7470
1433.3301
1435.2786
1437.2717
1437.9601
1438.6054
1442.6681
1446.4255
1449.7517
1456.5758
1464.3476
1473.0541
1474.7622
1484.2796
1485.4708
1491.3195
1492.8168
1492.9817
1507.4604
1530.1330
1536.7190
1570.7464
1578.8941
1580.0608
1580.6493
1581.2852
1581.4921
1582.1528
1590.8879
1592.8602
1593.6545
1594.4300
1594.6825
1595.0613
1606.8765
1789.8016
2945.2162
2967.4414
2988.3648
3042.8987
3049.2512
3057.5710
3067.0877
3095.3785
3100.3913
3113.1548
3115.1175
3118.8383
3122.3967
3124.6396
3125.0565
3125.6948
3126.8409
3128.2695
3131.6283
3133.1491
3133.4763
3135.9327
3136.2767
3136.4755
3137.5509
3142.3704
3142.7855
3143.7745
3143.9140
3145.5574
3146.6201
3146.7801
3149.1132
3154.8852
3156.3496
3156.8730
3158.6501
3160.5713
3164.4055
3168.7078
3173.5605
3190.5359
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
25.8995
15.2463
4.0144
30.3208
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-413.6974
-347.7125
-306.2986
-85.8804
-32.8239
-9.6956
Report data
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