GENERAL INFO
Title:
000109414
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85331
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:
-502.251083734
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0677
0.4369
-2.0310
2.3358
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.1572
-61.5803
-68.0552
2.5610
-3.8846
0.1133
JOB
|
Energies
Energy
Value
Units
SCF Done:
-502.251077739
Eh
Zero-point correction
0.229847
Eh
Thermal correction to Energy
0.243589
Eh
Thermal correction to Enthalpy
0.244533
Eh
Thermal correction to Gibbs Free Energy
0.187515
Eh
Sum of electronic and zero-point Energies
-502.021231
Eh
Sum of electronic and thermal Energies
-502.007489
Eh
Sum of electronic and thermal Enthalpies
-502.006545
Eh
Sum of electronic and thermal Free Energies
-502.063563
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-6.7192
21.8268
38.0907
54.1880
64.9288
127.9444
160.4504
166.3067
178.5833
202.4071
242.5120
245.1498
269.8447
310.7235
341.0163
361.1272
429.4372
484.9156
522.1505
572.4158
735.0249
781.4948
807.0173
812.9332
819.3360
929.8824
944.3798
970.5982
990.4556
1038.6198
1061.1974
1064.2943
1084.4680
1100.5626
1114.9751
1137.1589
1152.6910
1176.2158
1197.8050
1247.0744
1251.9855
1315.4523
1316.5856
1320.5008
1367.1692
1381.7212
1389.7548
1389.8749
1399.0826
1456.4276
1460.5157
1464.5760
1465.4203
1468.6935
1471.8176
1480.7947
1485.6191
1492.8959
2287.0834
2850.4656
2908.5744
2935.7827
2953.3301
2977.0364
2992.5173
2993.0128
2998.9809
3022.3790
3037.6634
3090.3333
3091.9597
3095.1411
3101.3950
3101.6867
3114.5684
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0593
-0.3962
-2.0439
2.3359
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-60.7061
-61.8550
-67.8659
2.2218
3.8386
0.0837
Report data
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