GENERAL INFO
Title:
/Diels_Alder ts-h9-ma-gp
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/29322
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Sanchez Pladevall, Bruna
Formula:
C18H12O3
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-919.068048460
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.1163
2.2898
-0.0001
5.6053
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.3569
-124.8581
-121.0126
-14.7365
0.0009
0.0002
JOB
|
Energies
Energy
Value
Units
SCF Done:
-919.068048460
Eh
Zero-point correction
0.250515
Eh
Thermal correction to Energy
0.265491
Eh
Thermal correction to Enthalpy
0.266435
Eh
Thermal correction to Gibbs Free Energy
0.208566
Eh
Sum of electronic and zero-point Energies
-918.817534
Eh
Sum of electronic and thermal Energies
-918.802558
Eh
Sum of electronic and thermal Enthalpies
-918.801613
Eh
Sum of electronic and thermal Free Energies
-918.859482
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-465.6882
53.6177
77.2335
83.9483
102.0290
137.6700
149.1726
152.2658
177.4469
219.8057
287.3961
296.7458
361.4129
393.4612
394.9761
412.2012
435.6018
482.2766
523.8924
527.2582
549.7025
580.6973
607.0664
619.8979
626.3795
646.9541
677.9601
714.1773
740.2610
763.8977
765.5871
767.6102
770.3721
795.3442
801.6746
830.0012
866.0157
873.2499
878.8325
886.6348
890.7665
910.3949
922.4971
944.9310
962.9583
969.3034
992.7552
997.2467
999.4173
1001.3169
1045.3698
1049.9577
1058.2296
1065.1566
1129.8029
1165.9754
1182.3810
1196.9214
1210.0565
1222.3442
1239.4840
1260.3417
1268.6923
1278.5306
1311.4898
1322.2154
1359.9370
1368.2536
1384.0912
1394.5196
1407.9473
1486.7867
1489.5534
1517.2809
1547.4193
1590.5639
1597.7708
1647.8921
1650.6395
1817.6484
1878.6373
3157.2546
3158.7796
3161.8846
3166.7111
3168.2925
3176.2128
3178.8411
3185.8746
3191.3958
3195.1513
3221.0369
3233.5379
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.1163
2.2898
-0.0001
5.6053
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.3569
-124.8581
-121.0126
-14.7365
0.0009
0.0002
Report data
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