GENERAL INFO
Title:
/Catalytic_cycle_4 (3R,3aR)-Furanone
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/19355
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Fianchini, Mauro
Formula:
C17H16O2
Calculation type:
Geometry optimization Minimum
Method(s):
RM062X - 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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-806.951706825
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3901
3.5485
1.3217
4.0338
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.3130
-115.5241
-107.6338
7.6942
-1.4975
-1.7202
JOB
|
Energies
Energy
Value
Units
SCF Done:
-806.951706825
Eh
Zero-point correction
0.289726
Eh
Thermal correction to Energy
0.305593
Eh
Thermal correction to Enthalpy
0.306538
Eh
Thermal correction to Gibbs Free Energy
0.245372
Eh
Sum of electronic and zero-point Energies
-806.661981
Eh
Sum of electronic and thermal Energies
-806.646113
Eh
Sum of electronic and thermal Enthalpies
-806.645169
Eh
Sum of electronic and thermal Free Energies
-806.706335
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.1047
52.3013
62.5077
84.8661
97.3983
112.9689
171.4041
190.1865
208.4386
243.2163
249.0301
267.4899
297.6048
322.1437
380.9560
383.8301
420.7453
434.9312
467.1781
510.3681
531.4843
576.6681
605.1202
627.7860
661.6582
680.7799
690.2575
726.3472
726.9150
756.0893
782.3882
800.9409
806.1631
840.0026
862.1661
879.3056
909.2921
945.8135
961.7782
971.4903
993.9658
1005.4647
1014.9547
1022.2099
1027.6260
1044.5087
1052.4928
1064.4970
1068.9599
1095.0692
1104.3702
1125.3910
1131.0771
1149.9613
1156.1688
1186.6591
1196.2148
1201.6592
1235.6498
1248.0136
1258.7292
1279.6014
1291.5817
1313.9897
1321.8971
1345.6808
1354.5601
1359.0433
1373.0266
1395.3439
1408.2503
1459.3488
1468.1487
1472.9175
1481.0394
1489.5679
1543.7640
1647.0432
1669.1994
1697.4742
1724.1251
1750.6425
1959.8122
3050.3401
3064.6419
3070.6213
3097.1217
3118.8269
3155.3399
3177.5258
3188.2806
3194.9647
3206.0071
3209.7808
3211.9770
3216.8293
3225.1884
3234.6728
3241.0408
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3901
3.5485
1.3217
4.0338
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.3130
-115.5241
-107.6338
7.6942
-1.4975
-1.7202
Report data
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