GENERAL INFO
Title:
G32_G89_OH13
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193346
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:
-1948.49952448
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4630
-10.6827
-0.8230
10.8137
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.3554
-153.6874
-277.8329
-55.4834
-9.3514
-0.2494
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1948.49952448
Eh
Zero-point correction
0.519843
Eh
Thermal correction to Energy
0.548248
Eh
Thermal correction to Enthalpy
0.549192
Eh
Thermal correction to Gibbs Free Energy
0.465178
Eh
Sum of electronic and zero-point Energies
-1947.979681
Eh
Sum of electronic and thermal Energies
-1947.951276
Eh
Sum of electronic and thermal Enthalpies
-1947.950332
Eh
Sum of electronic and thermal Free Energies
-1948.034347
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.0487
46.0383
61.9362
70.6836
81.6346
107.8894
123.8878
141.4063
159.8598
177.8157
196.4933
212.1962
218.2747
234.5556
247.7453
259.0402
268.1239
275.6375
282.8703
288.5560
309.6631
316.3766
343.8216
345.7137
357.7101
360.2518
370.4248
378.6599
383.8236
398.2906
399.1462
410.3468
437.6630
462.2062
465.5251
474.8638
480.9106
492.3641
511.4954
515.4713
524.4668
538.0057
550.5051
554.6003
563.0692
563.8270
566.7373
575.1321
580.0450
585.1353
593.6693
603.6643
618.7539
620.6266
626.4112
634.8236
635.7188
638.6304
641.8238
650.4719
661.2998
677.6329
695.0400
698.4640
702.3721
706.3330
709.6506
724.9509
738.9728
745.1911
752.1957
755.7704
762.0314
765.1263
775.0148
780.1990
791.8087
805.1634
809.5026
811.2031
816.6647
820.9335
827.9478
830.9205
846.2020
850.0333
861.8430
870.9797
874.4646
882.5665
896.3076
925.5298
926.2549
942.9343
951.6201
970.6894
986.9885
989.4376
996.9246
999.6031
1002.4522
1003.5200
1014.8390
1017.9262
1040.4833
1043.7383
1060.4779
1085.7246
1093.3846
1118.7835
1133.2123
1151.2104
1157.1196
1171.1430
1176.8480
1182.4286
1190.6500
1204.7055
1210.0031
1218.5492
1240.2577
1241.0771
1247.6379
1250.3345
1258.7334
1261.7737
1276.0769
1289.4247
1304.9810
1308.0119
1319.6069
1334.2464
1340.3827
1346.9701
1361.1521
1381.7401
1384.2959
1384.6709
1390.5235
1402.0323
1405.2565
1409.7642
1422.1479
1432.7337
1440.4388
1443.3532
1446.8522
1456.4562
1459.6582
1471.1447
1475.2802
1482.2826
1484.3740
1492.1957
1499.6625
1499.9171
1516.4795
1517.8807
1523.2303
1544.7722
1555.0386
1557.8879
1579.7013
1580.0841
1589.6402
1597.6698
1619.1216
1630.5884
1636.3876
1638.8413
1665.6682
1674.7055
1682.7289
1691.2296
1697.5009
1703.2122
1704.9286
1716.0466
1792.8200
3127.5463
3221.7240
3229.0016
3229.4758
3233.0939
3237.7763
3240.3914
3240.7577
3248.4970
3254.7632
3263.5225
3266.1575
3268.6837
3270.7817
3281.5519
3288.8528
3289.6876
3293.2016
3855.2973
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4630
-10.6826
-0.8230
10.8137
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.3554
-153.6874
-277.8329
-55.4835
-9.3514
-0.2494
Report data
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