GENERAL INFO
Title:
G32_P109_OOH-710
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193399
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mates Torres, Eric
Formula:
C 46 H 18 N 2 O 2
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:
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2023.18365233
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-15.2834
1.4833
-1.2722
15.4078
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-248.4225
-215.8181
-288.6885
4.8740
-12.0249
7.6124
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2023.18365233
Eh
Zero-point correction
0.509937
Eh
Thermal correction to Energy
0.539525
Eh
Thermal correction to Enthalpy
0.540470
Eh
Thermal correction to Gibbs Free Energy
0.453074
Eh
Sum of electronic and zero-point Energies
-2022.673715
Eh
Sum of electronic and thermal Energies
-2022.644127
Eh
Sum of electronic and thermal Enthalpies
-2022.643183
Eh
Sum of electronic and thermal Free Energies
-2022.730578
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.8178
34.2998
52.8309
60.0673
69.2540
97.5895
98.5786
116.2063
133.8058
156.7933
176.4855
188.9523
209.2795
224.6407
233.9699
241.1710
251.5982
260.9414
278.2053
279.4994
286.6394
301.3979
302.5535
322.0248
340.6226
343.4063
352.2221
361.7042
368.2486
374.0758
387.8390
393.8654
410.3147
416.3764
452.0678
466.1410
467.5880
479.3905
484.3973
500.1170
512.9949
515.8113
530.5363
547.0471
550.6381
555.9610
567.3138
574.4559
577.6198
580.8013
589.2751
594.1841
601.6622
611.7307
619.8112
624.8241
632.4762
634.0099
641.0867
650.2215
652.1147
654.9865
663.2962
682.7429
694.8894
700.2219
706.3933
707.6973
723.5168
733.8813
745.3594
749.6668
753.2480
757.7847
770.1413
774.4607
778.5509
787.9634
804.0003
805.7638
813.3492
817.7929
819.8116
824.7403
846.5266
850.0693
851.9724
858.8924
865.5127
867.6871
877.6738
886.9107
899.1666
935.5524
938.5660
943.3757
959.8094
970.8638
982.5030
983.1526
986.5718
990.0368
993.7084
1009.6225
1011.9942
1012.9207
1040.2085
1042.7738
1074.8381
1099.4985
1117.6075
1130.8207
1147.9596
1168.7490
1173.1137
1179.7440
1188.6803
1192.8498
1198.9213
1208.5567
1214.4773
1231.7508
1240.3260
1243.3943
1247.3651
1263.0727
1268.6500
1273.9870
1289.1506
1300.7032
1316.9399
1318.9760
1331.2718
1337.1087
1346.9055
1352.1377
1355.7797
1363.9905
1371.4237
1389.0609
1396.1940
1402.9759
1404.7703
1409.4352
1421.5347
1426.9381
1437.9792
1443.6038
1449.8672
1450.8926
1463.1925
1467.6917
1469.3057
1479.9963
1482.2146
1488.6252
1497.7296
1505.6822
1513.2241
1526.7384
1535.9484
1544.4498
1556.3812
1570.6417
1571.7063
1585.7814
1594.9600
1617.0878
1625.9357
1633.8596
1638.3288
1659.9471
1675.6494
1681.4139
1689.3025
1693.1692
1697.3224
1703.7344
1706.5732
1706.9179
3116.1976
3218.8109
3219.4089
3222.9496
3224.2890
3226.8289
3227.8179
3230.7738
3235.4560
3238.7706
3241.1770
3253.9120
3259.0319
3264.1595
3276.2543
3278.2035
3289.9716
3803.1075
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-15.2833
1.4832
-1.2722
15.4078
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-248.4226
-215.8181
-288.6885
4.8741
-12.0249
7.6124
Report data
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