GENERAL INFO
Title:
/SupportingStructures/Benchmark/pbe1pbe TS2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23281
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C11H17NO
Calculation type:
Geometry optimization TS
Method(s):
RPBE1PBE - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-558.729441752
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3841
3.8567
-7.2403
8.3194
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.9201
-66.0398
-77.5416
-2.5590
6.6435
-2.5895
JOB
|
Energies
Energy
Value
Units
SCF Done:
-558.729441752
Eh
Zero-point correction
0.261618
Eh
Thermal correction to Energy
0.276065
Eh
Thermal correction to Enthalpy
0.277009
Eh
Thermal correction to Gibbs Free Energy
0.219383
Eh
Sum of electronic and zero-point Energies
-558.467824
Eh
Sum of electronic and thermal Energies
-558.453377
Eh
Sum of electronic and thermal Enthalpies
-558.452433
Eh
Sum of electronic and thermal Free Energies
-558.510059
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-211.4507
36.0386
54.6532
69.8098
76.8181
94.9702
132.2911
144.5712
173.3898
181.7091
241.8871
248.0125
268.4110
290.2522
368.9210
394.4904
411.1360
443.2432
476.2002
516.4230
625.9499
647.1638
685.0373
704.5076
750.1330
778.1992
808.7559
855.4162
876.1091
920.5527
945.7517
948.9943
997.7545
1014.9153
1017.8369
1023.3234
1051.4194
1061.1508
1084.3837
1092.8711
1126.8925
1152.4476
1179.8588
1183.9511
1215.3063
1248.0717
1275.1555
1290.8923
1313.0786
1332.3524
1357.5310
1368.1869
1393.8266
1406.7305
1416.0449
1453.6255
1470.7394
1472.7356
1477.2535
1481.8842
1489.3864
1499.1457
1508.5069
1544.1589
1651.1360
1674.0930
1764.8945
3038.6453
3046.9868
3050.5240
3067.3587
3078.9445
3104.8280
3129.9762
3135.0455
3141.7495
3215.3897
3216.6855
3220.8826
3227.8047
3236.2278
3242.6151
3567.0729
3854.8099
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3841
3.8567
-7.2403
8.3194
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.9201
-66.0398
-77.5416
-2.5590
6.6435
-2.5895
Report data
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