GENERAL INFO
Title:
000115843
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89912
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 18 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:
-617.704313370
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4730
0.3433
1.1043
2.7301
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.2720
-83.3001
-85.1491
5.0092
7.3075
-1.3661
JOB
|
Energies
Energy
Value
Units
SCF Done:
-617.704311280
Eh
Zero-point correction
0.278312
Eh
Thermal correction to Energy
0.290696
Eh
Thermal correction to Enthalpy
0.291640
Eh
Thermal correction to Gibbs Free Energy
0.238449
Eh
Sum of electronic and zero-point Energies
-617.425999
Eh
Sum of electronic and thermal Energies
-617.413616
Eh
Sum of electronic and thermal Enthalpies
-617.412672
Eh
Sum of electronic and thermal Free Energies
-617.465863
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.6462
55.3463
71.9847
113.9436
149.0329
201.5468
251.5381
262.9659
283.7805
336.0090
355.4780
409.8837
422.5195
490.3245
524.7143
548.0745
664.8055
725.5533
730.5675
757.6297
781.6961
813.1895
850.3381
855.3270
859.4102
886.3528
892.5939
904.8345
921.9254
938.8758
942.8305
958.1461
962.5462
1000.5010
1024.8361
1034.0191
1043.1875
1045.4430
1056.3240
1087.5924
1099.8123
1109.1886
1123.2619
1136.2349
1140.9362
1174.1149
1176.1061
1185.1757
1201.7325
1215.5745
1240.7360
1252.3996
1262.0642
1264.7105
1268.5426
1276.4231
1289.0814
1292.9397
1297.9467
1309.7581
1325.6934
1327.4570
1332.8610
1345.2328
1371.8684
1461.9488
1466.1405
1467.5034
1470.4557
1481.4678
1493.8805
1618.8710
2969.4688
2971.9568
2988.2959
2990.7444
2992.9575
2997.0626
3005.3101
3007.3071
3011.2309
3034.9012
3042.4609
3048.3326
3049.0137
3058.4337
3063.1464
3067.1696
3071.4099
3074.1996
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4710
-0.3853
-1.0949
2.7300
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.1489
-83.4113
-85.0617
-5.2758
-7.1105
-1.4431
Report data
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