GENERAL INFO
Title:
t6_nap
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8622
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Kuniyil, Rositha
Formula:
C 50 H 40 O 2 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:
-2889.26720052
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7410
5.0363
6.5670
8.3090
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-306.5885
-318.4186
-321.1474
8.8968
0.6864
-19.5413
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2889.26720052
Eh
Zero-point correction
0.735309
Eh
Thermal correction to Energy
0.784455
Eh
Thermal correction to Enthalpy
0.785399
Eh
Thermal correction to Gibbs Free Energy
0.649362
Eh
Sum of electronic and zero-point Energies
-2888.531892
Eh
Sum of electronic and thermal Energies
-2888.482746
Eh
Sum of electronic and thermal Enthalpies
-2888.481801
Eh
Sum of electronic and thermal Free Energies
-2888.617838
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.0794
18.2216
23.0142
25.1817
31.3664
33.2199
37.0891
40.3466
43.6311
50.1059
54.6699
58.1234
59.6055
63.5832
66.9654
67.8053
69.0103
75.1350
79.8773
90.2065
98.3395
103.5814
119.4514
123.5757
124.0429
139.1871
151.8479
159.9501
169.9194
180.5905
188.9977
189.7743
195.1029
205.7421
209.9859
214.7698
222.8716
229.6016
243.3649
244.2915
260.6828
268.4563
272.0855
274.8196
301.7536
334.4919
356.2324
361.6146
375.4782
397.7211
399.4998
401.8787
402.9780
407.2347
409.9890
410.6108
418.4117
425.0827
428.8760
440.9906
448.2036
459.3337
470.7667
472.5542
476.5680
481.0135
489.1141
498.4348
510.5894
511.8684
519.3790
522.2165
524.1100
539.8042
574.5117
581.1877
610.8068
613.5357
614.4235
614.5407
615.5586
617.3514
658.2427
659.1153
666.9638
680.8712
682.2473
685.5360
688.6363
689.3003
690.1821
691.8490
694.5360
697.9879
699.4736
711.3046
724.0346
730.8508
734.0178
737.6759
740.5434
742.8178
746.7199
751.2006
756.7615
760.0640
765.0618
788.8931
808.1198
818.4142
838.6398
840.0201
840.9952
847.1979
849.9315
851.1373
857.5444
864.0677
876.2431
891.2162
902.6442
907.2792
909.0866
912.0065
920.3477
929.0513
930.0820
930.6069
934.6188
943.3705
948.7022
950.9970
953.7603
958.6945
960.8526
963.6528
964.1939
965.2695
968.1141
971.3044
973.3983
978.1442
981.8922
982.4145
984.5664
985.4235
990.6208
1005.4428
1013.6767
1018.2718
1018.6193
1019.1339
1019.6179
1027.4388
1032.6027
1051.7213
1058.9549
1067.0484
1072.5645
1073.9816
1076.0467
1079.1388
1082.5971
1084.0516
1086.7179
1088.4048
1108.9313
1115.4622
1119.5208
1136.7013
1137.9027
1140.2038
1140.3297
1141.7442
1141.9723
1144.6602
1148.4429
1172.9083
1174.3613
1174.8264
1178.5445
1179.8970
1185.4725
1197.4548
1210.9195
1225.9152
1241.6677
1257.0797
1257.7585
1259.3155
1260.9280
1274.4943
1305.8430
1308.3814
1313.0534
1315.2441
1321.4671
1329.5354
1339.6116
1342.5278
1343.9255
1347.4228
1363.9442
1381.0991
1384.6611
1392.8179
1393.7088
1431.0876
1434.0985
1435.6212
1437.2787
1438.3037
1439.7145
1440.1895
1460.9535
1470.8593
1472.6782
1485.9437
1486.5983
1488.2093
1490.7015
1501.2610
1518.5317
1568.1683
1569.3292
1573.6211
1575.9906
1576.7706
1580.4043
1581.8918
1587.6761
1591.2574
1591.8458
1592.1207
1592.7996
1594.9656
1603.2229
1633.0384
1748.0799
2808.7242
2933.8954
3057.4822
3094.8570
3115.6860
3116.6809
3117.2643
3117.9576
3118.2911
3119.8340
3123.6908
3123.7951
3124.0295
3124.8457
3125.7373
3126.2145
3129.8437
3130.3447
3131.3555
3133.7443
3134.1748
3134.4259
3135.4271
3137.6725
3138.7078
3140.0532
3140.3367
3141.0899
3143.0558
3143.3870
3144.6135
3145.1212
3148.2501
3150.8855
3152.4234
3153.1348
3153.2480
3154.4530
3157.9884
3170.0268
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7409
5.0363
6.5670
8.3090
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-306.5885
-318.4186
-321.1474
8.8968
0.6863
-19.5414
Report data
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