GENERAL INFO
Title:
G32_G89_OH52
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193337
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:
-1948.43579960
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.0987
8.5008
-2.7669
14.2513
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.7548
-166.5830
-282.8043
-25.6393
-13.3588
10.9703
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1948.43579960
Eh
Zero-point correction
0.517908
Eh
Thermal correction to Energy
0.546642
Eh
Thermal correction to Enthalpy
0.547586
Eh
Thermal correction to Gibbs Free Energy
0.462985
Eh
Sum of electronic and zero-point Energies
-1947.917892
Eh
Sum of electronic and thermal Energies
-1947.889158
Eh
Sum of electronic and thermal Enthalpies
-1947.888214
Eh
Sum of electronic and thermal Free Energies
-1947.972815
Eh
IR spectrum
Selected frequency:
.... select ....
Base
31.2946
45.5226
60.3594
63.4247
89.1258
106.1746
133.0059
144.0465
156.6901
170.7031
187.3220
209.4594
225.7543
236.9372
245.4210
251.4435
266.5432
277.3911
281.9965
287.5608
297.9323
302.8280
324.0716
331.0174
338.6816
356.2779
369.4405
372.5250
386.2674
392.1529
406.5913
422.1170
427.2133
450.9762
469.1474
474.5869
485.3585
494.1471
499.9883
508.7081
519.6988
533.0771
549.7099
554.1874
556.4162
559.2773
568.7113
575.2015
578.1133
588.5153
594.4431
598.9731
599.6404
615.5752
619.7889
623.3486
628.4227
636.9465
639.9249
642.5751
656.2550
659.4117
672.3714
692.4920
695.3603
702.4174
704.5507
713.0788
720.7760
735.4702
746.9748
749.1775
756.3948
761.2731
770.5914
776.7838
784.1773
796.8564
802.5043
808.4090
810.5740
815.1399
816.7368
824.1199
838.7807
847.3350
860.4638
868.8267
872.8055
881.8633
890.0812
897.0990
901.2309
913.8107
929.0904
930.2794
949.4949
973.1027
975.3802
986.7614
994.0283
998.8962
1001.9713
1013.8525
1023.2850
1033.1278
1044.2852
1068.8553
1099.7268
1105.9351
1121.5031
1132.6512
1139.5479
1143.5757
1169.6046
1174.9521
1181.0185
1190.5901
1201.6401
1213.6918
1228.6309
1232.1312
1241.3255
1243.0111
1246.8913
1255.3035
1263.5595
1269.2102
1295.3488
1301.2308
1321.6975
1328.2982
1333.5166
1339.9044
1351.1005
1359.2496
1361.9675
1378.1990
1393.1811
1400.6056
1409.3705
1411.2160
1422.4999
1424.3161
1435.1090
1439.2059
1443.5103
1454.1171
1461.4805
1467.5537
1469.1616
1472.5501
1488.1125
1492.0417
1497.2132
1510.7209
1525.6273
1531.0743
1534.6554
1549.0154
1554.6211
1562.8779
1577.7819
1587.4865
1607.8085
1614.0857
1625.5621
1637.1312
1644.2463
1654.3202
1660.1963
1674.2157
1680.1608
1694.7192
1702.8327
1708.6322
1716.6334
1724.5643
1728.2052
3226.2429
3229.0959
3229.4331
3232.3802
3237.0284
3243.5650
3244.6679
3246.4006
3253.9467
3254.2876
3257.8459
3271.0741
3273.6533
3284.9948
3290.1470
3297.2674
3297.4870
3303.4987
3819.4682
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.0987
8.5009
-2.7669
14.2514
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.7548
-166.5830
-282.8043
-25.6392
-13.3588
10.9703
Report data
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