GENERAL INFO
Title:
G32_G89_OH93
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193332
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mates Torres, Eric
Formula:
C 46 H 19 N 2 O 1
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1948.45027961
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
14.0124
-1.4631
-2.3259
14.2793
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.9226
-157.5452
-282.8526
-69.6720
5.6197
13.1789
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1948.45027961
Eh
Zero-point correction
0.517821
Eh
Thermal correction to Energy
0.546538
Eh
Thermal correction to Enthalpy
0.547483
Eh
Thermal correction to Gibbs Free Energy
0.462792
Eh
Sum of electronic and zero-point Energies
-1947.932458
Eh
Sum of electronic and thermal Energies
-1947.903741
Eh
Sum of electronic and thermal Enthalpies
-1947.902797
Eh
Sum of electronic and thermal Free Energies
-1947.987488
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.1108
44.6152
59.5714
62.9776
84.8231
105.6861
123.9112
150.9531
157.1295
182.3984
202.4503
205.0321
226.7790
239.1490
242.6030
250.6195
257.3203
277.3072
279.9438
292.0463
298.0187
311.6461
328.9941
337.5237
338.6303
350.0972
360.2242
369.6736
380.8871
386.6922
405.3865
413.9098
427.1745
455.9991
468.1843
476.5867
484.6830
494.8945
516.3594
522.0819
526.6422
528.6862
545.5695
552.4150
553.9293
561.1524
564.2094
566.5284
579.5489
589.3919
595.5052
600.7806
603.0421
618.8067
619.9686
624.1004
630.9649
633.6651
636.8777
643.0161
652.0538
669.2026
687.1368
694.2494
699.8939
701.8937
707.8878
712.0151
726.5578
734.0893
741.1030
753.4527
754.8975
756.7829
771.7832
777.7628
782.2315
786.7260
793.8888
808.1704
810.6575
814.7529
817.4173
828.7247
836.3894
841.1491
848.5290
856.7428
866.7704
878.1559
896.8385
897.3804
919.8380
932.2971
938.3421
949.7384
954.7472
967.7098
977.3044
984.9728
990.5565
993.4623
1015.9087
1017.3510
1024.3937
1031.6958
1038.1152
1062.1685
1089.2745
1098.4383
1120.1134
1133.1322
1144.1404
1149.6068
1165.5006
1172.4906
1183.8991
1190.5748
1198.6600
1202.9154
1221.7535
1231.6596
1236.9105
1239.6419
1248.1295
1255.7799
1267.3650
1269.9998
1291.3290
1298.7271
1315.7774
1325.4103
1328.4527
1337.2953
1346.7787
1351.9284
1358.3474
1375.2006
1386.9003
1393.7342
1404.4811
1407.0944
1414.4889
1424.8825
1434.8456
1441.8197
1444.6471
1452.6414
1465.0030
1470.3277
1472.9770
1481.2716
1483.2939
1491.0148
1503.7556
1504.8853
1520.4866
1526.7113
1532.6218
1553.7140
1567.5715
1569.9108
1581.3595
1587.7668
1598.3230
1615.6062
1634.5695
1644.5332
1653.6567
1659.2720
1670.7536
1673.8206
1688.8455
1695.1770
1707.0850
1711.8498
1718.9973
1725.1854
1753.2877
3214.3830
3221.8991
3224.5907
3227.8792
3234.1814
3234.3403
3239.0045
3239.7530
3241.4650
3249.8570
3255.0634
3272.0315
3275.3097
3277.5696
3278.1465
3283.1424
3292.1128
3293.9472
3843.3641
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
14.0125
-1.4631
-2.3259
14.2793
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.9227
-157.5452
-282.8526
-69.6720
5.6197
13.1789
Report data
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