GENERAL INFO
Title:
000109114
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85551
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 16 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-502.343433590
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0591
-1.9483
0.3629
1.9827
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-54.1960
-72.8460
-68.1500
2.9823
0.2098
0.3235
JOB
|
Energies
Energy
Value
Units
SCF Done:
-502.343438130
Eh
Zero-point correction
0.230913
Eh
Thermal correction to Energy
0.244976
Eh
Thermal correction to Enthalpy
0.245920
Eh
Thermal correction to Gibbs Free Energy
0.189359
Eh
Sum of electronic and zero-point Energies
-502.112525
Eh
Sum of electronic and thermal Energies
-502.098462
Eh
Sum of electronic and thermal Enthalpies
-502.097518
Eh
Sum of electronic and thermal Free Energies
-502.154080
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.2576
43.3456
69.5609
82.1550
120.5438
133.9971
157.8467
197.5565
204.1187
229.9153
240.5514
248.1708
281.4557
346.6805
380.9721
411.3813
424.8268
434.9290
517.7280
639.6439
697.1251
776.9732
840.2227
881.6038
895.3042
904.7289
920.8862
944.7824
965.8083
975.1568
1019.8200
1046.0777
1050.2485
1059.5261
1136.3003
1150.4975
1151.6416
1191.7077
1230.3978
1232.7874
1295.1023
1339.2745
1354.9339
1366.5147
1375.9541
1393.5406
1396.4140
1405.4510
1459.1510
1462.4076
1462.5915
1463.9960
1469.6625
1472.5077
1475.5322
1481.9535
1490.1914
1597.1979
1672.6227
2969.9130
2971.9350
2975.1160
2987.6265
2991.3971
2994.4250
3037.5471
3057.3254
3063.0604
3068.7457
3072.3326
3078.0337
3088.3244
3089.3086
3101.1268
3111.6515
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0841
1.9273
-0.4581
1.9828
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-54.1326
-73.0325
-68.2433
-2.9400
-0.2308
0.7271
Report data
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