GENERAL INFO
Title:
/base-driven_skeletal_rearrangements_/anion32 32_anion
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275187
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Guo, Wentao
Formula:
C13H15O2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBE1PBE - Grimme-D3(BJ)
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-1 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-653.729826221
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2363
2.2919
-2.6117
4.7484
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.2413
-93.1330
-102.0427
3.8445
-12.4152
3.5768
JOB
|
Energies
Energy
Value
Units
SCF Done:
-653.729826221
Eh
Zero-point correction
0.246869
Eh
Thermal correction to Energy
0.261218
Eh
Thermal correction to Enthalpy
0.262162
Eh
Thermal correction to Gibbs Free Energy
0.207350
Eh
Sum of electronic and zero-point Energies
-653.482958
Eh
Sum of electronic and thermal Energies
-653.468609
Eh
Sum of electronic and thermal Enthalpies
-653.467664
Eh
Sum of electronic and thermal Free Energies
-653.522476
Eh
IR spectrum
Selected frequency:
.... select ....
Base
93.4221
101.4576
115.5481
134.4466
146.8593
191.3780
195.3337
218.9628
231.1848
234.3077
250.1473
258.7670
283.3915
291.4814
373.0646
381.4635
421.2100
444.5971
515.4509
529.6075
534.2189
565.8649
639.3043
691.8530
719.9404
742.1022
776.6695
811.5115
835.2225
852.1581
866.5854
896.8309
925.2974
948.2409
982.9783
1022.6223
1040.1399
1044.3431
1050.0868
1065.6386
1092.1716
1103.8567
1136.8461
1152.5702
1163.4661
1165.7362
1216.9808
1240.6725
1254.0420
1280.4663
1294.8231
1337.0933
1345.7754
1353.7544
1372.8766
1390.7423
1394.0541
1431.5898
1432.1716
1435.3877
1441.9886
1442.9465
1444.4364
1450.9620
1460.0634
1471.0521
1709.9179
1726.7448
1870.3776
2953.6532
3009.4569
3025.3109
3032.5272
3039.6845
3047.2964
3097.6562
3111.3274
3122.7754
3131.7405
3137.9977
3144.2206
3145.5645
3150.5226
3175.8316
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2363
2.2919
-2.6117
4.7484
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.2412
-93.1330
-102.0427
3.8445
-12.4151
3.5768
Report data
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