GENERAL INFO
Title:
10a-cis
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/328953
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Guo, Wentao
Formula:
C16H16O
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-693.268034111
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8982
-1.7752
-0.3954
2.0284
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.5133
-94.0590
-91.3960
-4.1473
-1.3131
0.5509
JOB
|
Energies
Energy
Value
Units
SCF Done:
-693.268034111
Eh
Zero-point correction
0.279869
Eh
Thermal correction to Energy
0.293706
Eh
Thermal correction to Enthalpy
0.294650
Eh
Thermal correction to Gibbs Free Energy
0.238741
Eh
Sum of electronic and zero-point Energies
-692.988165
Eh
Sum of electronic and thermal Energies
-692.974328
Eh
Sum of electronic and thermal Enthalpies
-692.973384
Eh
Sum of electronic and thermal Free Energies
-693.029294
Eh
IR spectrum
Selected frequency:
.... select ....
Base
47.2267
53.4019
75.0519
92.5802
128.7723
161.5810
188.0359
244.0012
250.5655
279.8393
306.5497
329.3371
386.0961
423.6921
440.7223
471.8901
504.7664
548.6941
598.0062
606.4104
630.2241
668.8189
726.1236
734.9308
747.9736
761.3369
797.7433
824.8549
845.5499
871.1816
876.6755
906.4233
920.6329
940.5551
958.6075
984.6544
1005.8514
1018.6672
1020.2970
1023.4079
1029.2056
1058.3005
1061.6058
1063.8826
1104.1964
1111.4383
1157.6828
1158.7072
1167.2952
1181.4344
1184.6731
1187.8287
1195.5615
1224.5220
1233.8626
1240.1930
1245.0455
1295.9551
1296.7132
1330.3175
1339.4527
1372.8710
1403.4557
1404.4389
1409.9058
1432.1572
1466.9232
1476.6842
1495.2410
1496.3902
1507.2889
1529.1276
1544.1015
1667.5615
1672.8310
1691.2919
1696.3074
2995.0169
3037.2879
3046.2058
3064.7860
3075.7285
3122.6592
3142.2666
3186.0778
3189.4111
3194.7187
3196.1274
3204.2063
3205.0144
3214.7881
3215.4501
3222.2743
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8982
-1.7752
-0.3954
2.0284
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.5133
-94.0590
-91.3960
-4.1473
-1.3131
0.5509
Report data
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