GENERAL INFO
Title:
t_4-5
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8604
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Kuniyil, Rositha
Formula:
C 46 H 38 O 2 P 2 Pd 1
Calculation type:
Geometry optimization TS
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:
-2735.68390449
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7951
-7.6749
-3.2129
8.5117
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-259.8477
-308.4848
-292.2251
-4.4244
1.6269
-19.3029
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2735.68390449
Eh
Zero-point correction
0.685968
Eh
Thermal correction to Energy
0.731657
Eh
Thermal correction to Enthalpy
0.732601
Eh
Thermal correction to Gibbs Free Energy
0.605691
Eh
Sum of electronic and zero-point Energies
-2734.997936
Eh
Sum of electronic and thermal Energies
-2734.952247
Eh
Sum of electronic and thermal Enthalpies
-2734.951303
Eh
Sum of electronic and thermal Free Energies
-2735.078213
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-887.1838
16.0239
24.3532
29.6507
34.0360
38.1446
41.3971
46.4078
50.1443
54.1114
57.0957
60.5929
63.1249
68.4662
69.9333
74.4653
78.5549
79.8669
83.6112
95.2063
102.2600
111.4814
125.0769
127.4761
135.2876
147.8554
154.8148
157.5670
175.0453
183.2937
196.2562
210.8794
217.4565
228.0853
231.3279
239.1197
240.4958
252.0204
257.6725
259.2730
275.4120
299.9277
314.3945
335.8408
351.2782
360.2641
382.4067
387.9501
398.8382
402.1507
405.2428
406.1148
413.0008
414.7105
416.8362
419.0491
428.9123
433.6321
448.0699
451.2571
465.0278
474.6004
487.3322
490.3641
501.0695
505.0526
518.9061
521.4562
523.0493
539.5545
580.6480
607.6994
608.2528
613.5689
614.4408
614.9024
615.7300
619.6076
658.9909
662.2256
668.2647
683.8446
687.0692
688.4360
690.3166
691.8488
693.2839
693.3981
694.0205
695.0937
711.5505
726.6503
736.2967
738.0387
740.9981
743.1789
744.8291
751.8901
752.9578
785.6116
790.7112
796.4137
837.6955
838.9932
839.5433
845.2813
849.3450
850.6821
857.9449
861.9767
906.0570
912.1302
913.6204
915.4828
921.6059
926.5617
931.8651
939.6944
945.7276
949.5449
952.1138
954.6849
955.2842
958.7710
959.8293
964.7174
965.1121
972.4524
975.5933
975.6978
978.3551
979.7378
983.0791
984.5867
985.5902
986.5166
996.6468
1017.8622
1018.2841
1018.4758
1020.1124
1022.1528
1027.2656
1029.7142
1034.5095
1054.4073
1060.3491
1061.9092
1072.6168
1073.6701
1076.8477
1078.4743
1081.8190
1082.0251
1084.1438
1087.1834
1089.7858
1108.2341
1119.9928
1138.6827
1139.5448
1139.9524
1140.5446
1141.6537
1142.6694
1145.0092
1171.4743
1172.0567
1172.5686
1178.1307
1181.1907
1184.0341
1188.8571
1190.3296
1206.0716
1254.3981
1255.4536
1275.3125
1300.1925
1307.6397
1309.3506
1312.1349
1312.8159
1321.1287
1332.9115
1336.7617
1339.0953
1339.2635
1342.6656
1345.3700
1346.7405
1369.0551
1415.0920
1430.8880
1434.7751
1435.6320
1436.9619
1437.5127
1439.2674
1449.8832
1461.1413
1473.3898
1483.8567
1484.2570
1485.2399
1488.3081
1491.7128
1497.4530
1530.5351
1568.3205
1576.4058
1578.7581
1578.8439
1579.3547
1581.3315
1582.0590
1589.6135
1591.3801
1591.9314
1592.7416
1592.9186
1593.4643
1604.5393
1713.5478
2787.8552
3075.1831
3098.2283
3118.3901
3118.8597
3119.3336
3119.4946
3121.2044
3124.4455
3125.8118
3126.6531
3127.3112
3127.5459
3128.2438
3130.5223
3131.5627
3133.8313
3134.7447
3136.3440
3137.1094
3138.5782
3139.2404
3141.5392
3142.3978
3142.5589
3143.0998
3144.4717
3145.2144
3148.2907
3149.0946
3149.3791
3152.6984
3154.1218
3159.6376
3160.8992
3178.5582
3185.9510
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7951
-7.6749
-3.2129
8.5117
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-259.8475
-308.4846
-292.2250
-4.4243
1.6269
-19.3029
Report data
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