GENERAL INFO
Title:
/neutral_H 14
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275315
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:
-654.275538110
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.7629
-1.7853
-0.8170
6.0881
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.0173
-88.6661
-94.8062
2.0851
6.1812
6.9710
JOB
|
Energies
Energy
Value
Units
SCF Done:
-654.275538110
Eh
Zero-point correction
0.262045
Eh
Thermal correction to Energy
0.276183
Eh
Thermal correction to Enthalpy
0.277127
Eh
Thermal correction to Gibbs Free Energy
0.222775
Eh
Sum of electronic and zero-point Energies
-654.013493
Eh
Sum of electronic and thermal Energies
-653.999355
Eh
Sum of electronic and thermal Enthalpies
-653.998411
Eh
Sum of electronic and thermal Free Energies
-654.052763
Eh
IR spectrum
Selected frequency:
.... select ....
Base
63.4154
100.4076
109.1500
158.8365
187.1934
207.8616
212.5093
231.9538
250.6647
268.0137
277.2519
289.2411
309.0809
334.0594
353.5343
384.0336
419.1583
451.0003
462.1273
515.1135
549.6592
556.2259
611.4925
660.0547
684.0486
740.3296
767.4297
818.8284
823.6675
859.5257
874.5812
914.7767
948.2544
952.2950
982.2714
995.0432
1025.2628
1034.4470
1040.9654
1047.5825
1081.1647
1102.2282
1107.0211
1137.9627
1141.6540
1177.7040
1192.7191
1204.5883
1233.2660
1251.9716
1277.0438
1297.8113
1357.8499
1368.9660
1373.6746
1376.0925
1390.2862
1393.9344
1406.5855
1432.1716
1438.0039
1441.6718
1444.2440
1447.1042
1450.0921
1457.4106
1460.2036
1487.2257
1742.2461
1821.8216
1852.9955
3045.2525
3047.3737
3055.1280
3067.2009
3078.4878
3123.4294
3147.4846
3161.7901
3165.8544
3170.2947
3176.4351
3179.4544
3185.6156
3189.7397
3198.2155
3213.6987
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.7628
-1.7853
-0.8170
6.0881
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.0173
-88.6661
-94.8061
2.0852
6.1812
6.9710
Report data
This HTML file