GENERAL INFO
Title:
G32_G89_OH24
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193343
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:
-1948.44518454
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-19.3161
6.7912
-1.2233
20.5117
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.4090
-146.1807
-279.3766
-30.1016
-10.8377
1.7034
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1948.44518454
Eh
Zero-point correction
0.518036
Eh
Thermal correction to Energy
0.546603
Eh
Thermal correction to Enthalpy
0.547547
Eh
Thermal correction to Gibbs Free Energy
0.463425
Eh
Sum of electronic and zero-point Energies
-1947.927148
Eh
Sum of electronic and thermal Energies
-1947.898582
Eh
Sum of electronic and thermal Enthalpies
-1947.897638
Eh
Sum of electronic and thermal Free Energies
-1947.981759
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.5299
48.4158
61.2183
67.6833
91.4026
106.8834
138.6420
152.1370
160.4885
180.1387
204.4688
220.6018
225.8845
233.5989
244.3801
250.0269
260.7073
270.9032
279.4075
294.9566
308.8096
322.1266
335.4384
340.3399
350.9447
353.6765
361.2704
371.4451
382.5311
392.4321
416.1131
417.7810
425.4870
452.4426
467.0610
475.0241
476.7382
493.4459
500.7107
510.4539
514.9811
529.5351
548.9920
551.5890
556.9356
564.3340
566.4640
577.7627
581.1668
586.1414
595.1295
606.7617
615.9699
617.5674
625.3156
629.5630
631.1409
637.7039
648.3800
652.4576
658.9727
662.5506
669.4785
677.0341
698.6453
700.8752
703.0083
706.7056
713.1162
732.9120
738.8800
750.9099
757.0760
762.9766
771.6765
776.7865
782.6496
789.0231
801.3562
803.7579
813.3206
819.7276
822.2089
824.1137
845.1006
851.9214
859.7201
870.8994
874.2805
879.6432
896.0677
901.9652
914.7966
917.0505
933.2747
935.3780
948.5559
972.2767
974.4061
977.1089
992.5872
1003.6192
1005.2036
1018.3367
1021.3633
1037.2113
1047.4600
1064.4081
1082.0254
1108.5545
1122.4659
1133.2699
1137.8970
1150.1114
1172.2133
1179.9539
1184.4223
1195.3340
1201.9142
1208.7971
1214.3744
1231.4762
1240.0759
1246.0216
1253.2601
1255.6772
1268.1089
1273.4044
1294.7437
1306.0938
1318.5443
1326.8909
1332.6556
1337.4302
1348.3627
1349.6135
1354.0127
1363.5989
1377.8004
1396.8852
1402.8699
1409.7052
1417.3509
1431.5763
1434.8646
1438.4504
1442.5448
1453.4433
1458.2170
1467.3966
1471.4603
1478.7928
1486.9765
1492.6655
1497.7617
1511.1951
1525.8736
1534.5709
1540.1185
1551.1635
1554.7329
1571.5171
1573.5347
1587.0333
1600.4806
1612.2867
1619.6110
1634.5788
1644.4646
1655.8025
1657.8850
1674.4294
1677.1634
1681.9783
1700.6093
1708.7296
1718.7959
1722.1624
1727.8316
3229.9005
3231.0585
3234.6502
3234.9382
3235.9047
3239.8974
3242.0003
3246.0261
3247.0885
3248.8595
3261.3897
3267.3217
3268.9484
3275.6625
3280.0876
3288.6321
3295.7280
3305.6343
3827.3015
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-19.3161
6.7911
-1.2233
20.5117
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-150.4092
-146.1806
-279.3766
-30.1016
-10.8377
1.7034
Report data
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