GENERAL INFO
Title:
G32_G89_OOH13
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193329
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:
-2023.60942669
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.1360
-8.0969
-2.2338
9.3625
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.2723
-160.5035
-284.4021
-40.5238
-22.6639
7.0779
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2023.60942669
Eh
Zero-point correction
0.523137
Eh
Thermal correction to Energy
0.552892
Eh
Thermal correction to Enthalpy
0.553836
Eh
Thermal correction to Gibbs Free Energy
0.466419
Eh
Sum of electronic and zero-point Energies
-2023.086290
Eh
Sum of electronic and thermal Energies
-2023.056535
Eh
Sum of electronic and thermal Enthalpies
-2023.055591
Eh
Sum of electronic and thermal Free Energies
-2023.143008
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.3010
41.5320
52.8111
62.4989
68.5803
91.5184
103.9262
128.7153
143.6529
162.4658
172.2832
195.5619
203.5909
216.9332
233.0375
241.9060
248.3848
258.8090
261.1020
269.9680
281.0295
288.5146
304.2708
314.2860
339.2646
344.5391
350.2729
364.1123
372.1686
378.9063
383.8355
398.7271
410.8228
425.0884
439.4978
461.5279
466.9979
477.0905
481.2478
492.6185
512.9854
516.3460
527.1887
539.4531
551.1088
554.7775
561.8785
565.7115
567.0551
577.9197
581.2694
585.0112
594.5413
610.2857
617.6691
622.0825
627.1455
633.8469
639.0177
641.4792
647.0148
652.4104
667.6142
677.4586
696.8901
699.3302
702.6304
707.8919
719.2522
729.3624
743.1498
747.8502
755.3315
758.6359
765.6715
774.2776
776.8491
781.4477
790.6592
803.1666
810.5486
811.5778
821.9202
822.3951
828.9544
844.3445
846.7884
851.2407
870.5559
872.5575
875.7367
881.3673
888.0347
899.3208
926.0404
935.9879
944.0055
970.8367
983.6372
985.8419
993.4689
998.2224
999.8182
1005.6432
1011.0943
1015.4505
1018.2986
1040.0481
1044.7152
1059.6138
1087.0149
1095.8135
1119.9308
1135.5713
1149.2493
1155.2673
1170.9074
1177.4223
1183.7909
1191.7825
1206.0703
1211.3955
1221.6038
1240.0054
1244.1076
1249.0287
1259.8786
1262.5923
1277.1445
1289.1947
1307.0798
1311.5173
1318.2528
1335.9700
1338.1623
1347.1972
1352.6650
1362.8214
1381.3723
1385.7435
1386.8027
1392.5148
1399.7646
1402.6964
1412.3130
1420.9249
1432.0098
1439.4986
1442.8183
1446.5468
1456.2097
1461.8766
1471.1638
1478.2113
1484.5045
1485.4500
1493.2018
1499.6869
1500.9828
1514.5547
1518.4146
1524.5235
1545.7359
1555.7433
1557.3069
1580.8472
1583.9923
1590.2540
1599.1863
1619.3076
1631.4182
1636.2728
1639.2839
1665.3857
1674.8037
1682.2181
1691.0446
1698.1894
1703.3020
1704.8197
1716.1554
1794.6882
3118.5103
3222.0471
3227.7967
3232.0419
3232.4577
3238.4301
3238.5634
3240.0333
3247.9113
3259.1228
3265.0017
3266.1529
3269.7353
3271.3127
3281.4963
3291.6906
3292.3005
3294.6430
3796.0482
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.1360
-8.0969
-2.2338
9.3625
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.2723
-160.5035
-284.4021
-40.5238
-22.6639
7.0779
Report data
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