GENERAL INFO
Title:
/neutral_H 23
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275302
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Guo, Wentao
Formula:
C13H16O2
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:
0 1
Full point group
Full point group
C1
NOp
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:
-654.276945486
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7071
-0.9923
-1.9716
2.3178
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.1136
-100.2521
-91.7847
6.0623
-0.2426
10.8769
JOB
|
Energies
Energy
Value
Units
SCF Done:
-654.276945486
Eh
Zero-point correction
0.262309
Eh
Thermal correction to Energy
0.276650
Eh
Thermal correction to Enthalpy
0.277594
Eh
Thermal correction to Gibbs Free Energy
0.222479
Eh
Sum of electronic and zero-point Energies
-654.014636
Eh
Sum of electronic and thermal Energies
-654.000296
Eh
Sum of electronic and thermal Enthalpies
-653.999352
Eh
Sum of electronic and thermal Free Energies
-654.054466
Eh
IR spectrum
Selected frequency:
.... select ....
Base
53.0020
110.6616
115.0363
125.5221
148.1784
169.2133
193.0455
216.8956
240.6154
250.4645
278.9138
301.8930
313.0840
320.0999
354.3624
409.0270
421.3617
456.1356
472.6085
483.9422
534.9627
600.4960
614.6679
639.5005
698.1125
748.0301
786.7199
808.3966
837.4744
843.7578
891.3247
908.9694
933.5561
979.6270
988.7010
998.2898
1008.3386
1047.6275
1061.2112
1067.5892
1090.9711
1106.1187
1115.6818
1144.4015
1151.7432
1172.6060
1199.9202
1236.7913
1273.8913
1282.6452
1319.5612
1328.2163
1346.3790
1357.2658
1370.5560
1380.6993
1393.6201
1397.6006
1413.6899
1431.3573
1436.5136
1438.3397
1445.0411
1448.1220
1450.4764
1452.0669
1459.2455
1479.7418
1763.6740
1827.3719
1840.3015
3041.0623
3059.4472
3068.4975
3072.2796
3089.0660
3118.2151
3121.0767
3155.4987
3159.6977
3161.8406
3164.3679
3171.4820
3183.6328
3190.0401
3192.5259
3205.5945
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7071
-0.9923
-1.9716
2.3178
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.1136
-100.2521
-91.7847
6.0623
-0.2426
10.8769
Report data
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