GENERAL INFO
Title:
P12_P109_OH24
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193391
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Mates Torres, Eric
Formula:
C 46 H 17 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:
-1947.24773257
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.9843
-4.6548
-0.7992
6.8665
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-211.7767
-137.0356
-275.2788
1.7677
-6.2483
-0.4643
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1947.24773257
Eh
Zero-point correction
0.493829
Eh
Thermal correction to Energy
0.522324
Eh
Thermal correction to Enthalpy
0.523268
Eh
Thermal correction to Gibbs Free Energy
0.439083
Eh
Sum of electronic and zero-point Energies
-1946.753904
Eh
Sum of electronic and thermal Energies
-1946.725409
Eh
Sum of electronic and thermal Enthalpies
-1946.724465
Eh
Sum of electronic and thermal Free Energies
-1946.808650
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.2388
47.1211
64.1102
66.4478
88.9655
107.5393
131.7709
144.3706
166.6940
176.7939
193.7706
208.5890
221.1511
225.4907
250.3256
258.1933
260.1028
267.2015
271.4627
280.1509
290.6566
301.9980
309.7342
323.9058
349.2631
353.5098
356.2257
368.0251
382.9057
389.5460
408.5801
415.9404
421.5260
449.7094
454.7810
466.3348
473.4996
481.1324
485.6942
500.0642
515.7068
523.1959
546.2609
553.1905
560.5211
561.4754
569.3448
573.6285
578.3585
584.5483
589.5847
607.8692
617.5384
621.5048
626.3236
628.4945
633.7740
637.8719
641.3400
642.5198
645.3016
672.1902
679.7243
694.5086
698.7950
703.8655
707.1783
733.8679
738.3592
745.1406
758.0625
762.0322
776.2778
787.4586
792.3782
795.8541
800.2358
807.8846
820.1532
824.0051
829.7291
841.6755
855.6038
871.9074
880.8635
883.4678
892.6854
903.5603
911.9068
928.7870
938.4159
940.1128
951.3246
956.0620
960.5993
975.6006
989.8594
991.8501
999.8217
1002.4197
1018.3738
1019.3656
1022.6802
1040.9481
1056.6983
1072.1695
1084.4136
1112.7937
1124.6887
1152.6406
1168.0368
1170.0396
1180.7192
1191.7677
1198.9929
1202.3389
1211.6849
1216.4603
1224.4696
1237.5846
1248.0294
1255.3238
1265.1404
1267.7896
1281.7828
1305.7681
1314.3560
1322.7854
1330.9179
1341.7852
1342.9697
1352.8735
1363.8621
1372.6261
1378.3439
1396.3468
1407.5285
1410.4104
1418.6286
1433.9304
1437.7310
1440.9202
1444.2257
1449.7909
1453.4741
1465.0543
1468.0608
1474.1928
1480.3397
1481.7200
1491.2877
1500.9946
1508.2469
1527.6050
1531.4414
1537.4524
1548.5406
1553.8855
1568.6386
1582.9323
1589.5039
1603.8590
1614.1231
1628.1159
1637.9056
1644.9375
1650.1598
1658.1109
1671.9650
1678.9505
1685.3307
1690.3581
1701.1095
1707.8938
1717.1628
3225.3393
3227.0171
3230.0914
3230.4975
3233.2013
3233.7323
3237.7822
3240.5898
3240.6477
3244.0156
3245.8147
3246.2954
3249.1028
3256.6433
3259.6921
3271.0211
3841.0972
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.9843
-4.6548
-0.7992
6.8665
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-211.7767
-137.0356
-275.2789
1.7677
-6.2483
-0.4643
Report data
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