GENERAL INFO
Title:
G32_G89_OOH12
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193330
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mates Torres, Eric
Formula:
C 46 H 19 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:
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:
-2023.61188306
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7502
-7.8713
-1.6319
8.4961
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.0551
-175.8180
-283.6361
-28.0727
-20.9280
6.1365
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2023.61188306
Eh
Zero-point correction
0.522777
Eh
Thermal correction to Energy
0.552468
Eh
Thermal correction to Enthalpy
0.553412
Eh
Thermal correction to Gibbs Free Energy
0.465966
Eh
Sum of electronic and zero-point Energies
-2023.089106
Eh
Sum of electronic and thermal Energies
-2023.059415
Eh
Sum of electronic and thermal Enthalpies
-2023.058471
Eh
Sum of electronic and thermal Free Energies
-2023.145917
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.2145
38.8352
48.7116
65.2397
70.7064
86.7644
104.6481
129.4125
139.2463
162.1003
185.2260
197.0104
207.3505
217.6046
237.0654
247.1597
254.7717
258.8937
274.3137
279.0907
283.8144
291.4327
305.4864
310.7079
335.6444
342.7595
351.9838
363.6062
370.6294
384.4133
389.6812
400.2223
402.9148
419.3224
439.8513
461.8941
468.3906
475.6643
483.2988
494.1839
512.8255
516.0583
525.6043
545.1623
547.9916
552.5984
565.8266
567.7982
577.5484
578.2061
578.7639
592.5212
596.2452
614.1966
615.2454
619.8416
627.0387
634.2107
636.7132
641.7254
650.2883
651.7527
663.0345
678.6907
689.5504
697.5510
701.2796
702.0217
713.7955
723.6770
737.6980
747.6353
750.7471
761.2531
765.8939
777.1683
781.2677
786.1680
790.6653
803.5053
807.4321
813.6411
823.4600
825.7773
830.5891
837.2091
845.2494
849.9721
869.4572
873.6032
876.8736
890.3427
895.1121
906.8694
929.8712
939.1063
944.0589
969.6405
984.1270
991.7282
992.8576
996.3836
998.8110
1013.2396
1019.9011
1020.8598
1021.3639
1030.4618
1042.9852
1072.8691
1082.2754
1104.0540
1118.2783
1126.6697
1148.8738
1155.6223
1171.7219
1177.8005
1180.0314
1191.6876
1203.4072
1207.3255
1224.0497
1233.3988
1236.1407
1249.1158
1250.7242
1262.7040
1269.8131
1287.4745
1301.6687
1308.4242
1320.0398
1332.0318
1338.6115
1346.6902
1355.4365
1358.3704
1370.4123
1374.4805
1381.7688
1387.8259
1399.7689
1411.1130
1417.3259
1419.0481
1431.6294
1439.9488
1441.5427
1448.3548
1455.6884
1457.7187
1471.7961
1475.9029
1481.3539
1486.8516
1488.9767
1494.5490
1500.5296
1512.7913
1519.9066
1522.0269
1543.0875
1554.8601
1557.9758
1579.3503
1579.6075
1589.2741
1596.3475
1617.1319
1630.9903
1634.6093
1635.2909
1665.2117
1674.0387
1677.2871
1689.4264
1697.7557
1699.3340
1704.4987
1713.5782
1748.2186
3155.3955
3218.6989
3225.0626
3230.0313
3230.4154
3235.8675
3236.9059
3239.8606
3245.7994
3247.9178
3252.9070
3255.2149
3258.1694
3264.6578
3272.6145
3274.4865
3276.6529
3292.5690
3798.9587
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7502
-7.8713
-1.6319
8.4961
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.0551
-175.8180
-283.6361
-28.0727
-20.9280
6.1365
Report data
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