GENERAL INFO
Title:
G32_G89_OOH93
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193316
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:
-2023.58364549
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
15.5067
22.0359
-15.5413
31.1058
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.3341
-179.9328
-324.0798
-128.1790
47.1560
72.0615
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2023.58364549
Eh
Zero-point correction
0.519851
Eh
Thermal correction to Energy
0.551730
Eh
Thermal correction to Enthalpy
0.552674
Eh
Thermal correction to Gibbs Free Energy
0.457247
Eh
Sum of electronic and zero-point Energies
-2023.063794
Eh
Sum of electronic and thermal Energies
-2023.031915
Eh
Sum of electronic and thermal Enthalpies
-2023.030971
Eh
Sum of electronic and thermal Free Energies
-2023.126399
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.9038
19.7543
25.7871
45.5108
58.2966
58.5497
73.9673
87.3080
94.1930
105.4766
108.1307
114.1631
134.8539
162.3438
166.3822
182.3271
212.0074
233.5078
244.0574
247.0163
253.2319
261.0714
279.7364
283.9664
303.7985
318.3245
326.8666
338.9289
347.3414
351.3759
370.0557
379.1598
384.8175
397.3591
403.0258
424.0900
451.9064
469.2956
475.0656
476.0818
492.7535
493.2613
516.4943
522.0809
538.9571
550.1192
554.1998
556.8889
563.6346
567.4929
568.6847
582.4367
582.7828
592.8007
603.2464
612.9533
615.7464
619.1368
628.3501
630.5077
638.8154
640.0547
646.7913
661.5479
674.8948
691.8469
699.7908
702.0888
710.9774
712.7686
730.2024
748.5895
749.1781
756.4150
758.7602
775.2280
779.2900
781.6808
788.6123
807.2100
809.6371
810.5619
812.5976
824.0447
827.7541
841.6440
846.1771
860.4479
873.5538
875.2735
891.5461
892.5615
898.2715
909.6531
930.5075
931.3357
934.1329
943.9903
944.2444
951.0167
972.7054
977.9463
993.8964
994.4838
1010.3452
1010.4667
1020.5362
1021.5222
1039.0704
1047.5984
1070.9008
1102.6652
1117.4939
1125.5947
1134.5417
1145.4239
1175.2583
1178.9412
1186.5905
1193.7030
1210.2779
1214.2257
1226.8840
1233.9777
1239.1704
1247.1872
1254.6647
1257.7492
1265.6852
1269.0563
1270.5903
1302.0683
1315.5330
1331.4171
1334.8589
1336.0273
1347.3202
1352.8376
1356.6778
1363.4420
1381.3297
1401.2798
1407.5414
1410.9007
1415.0065
1423.6101
1435.6040
1437.0901
1445.0471
1448.2063
1461.5212
1468.3753
1470.3414
1472.8610
1489.5051
1490.6603
1499.6376
1500.3366
1522.3596
1531.5293
1534.0939
1542.7818
1556.0299
1556.6404
1570.5949
1587.2677
1590.6269
1615.2099
1621.4015
1633.8870
1653.2444
1654.9560
1657.1448
1675.0352
1677.9946
1682.0253
1699.0167
1711.0580
1715.5166
1720.5456
1721.9646
1728.9367
3233.9803
3234.1245
3239.0234
3239.2952
3244.5925
3244.9682
3249.7924
3249.8917
3256.7665
3257.3121
3272.8584
3273.3152
3277.8644
3278.5844
3285.1549
3285.6736
3293.8692
3294.1583
3867.6852
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
15.5067
22.0359
-15.5413
31.1058
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.3341
-179.9328
-324.0798
-128.1790
47.1560
72.0615
Report data
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