GENERAL INFO
Title:
000109413
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85341
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 24 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:
-621.309565396
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4983
-1.1984
1.4557
1.9503
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.6499
-85.0917
-91.9510
-1.7788
5.6147
4.8324
JOB
|
Energies
Energy
Value
Units
SCF Done:
-621.309541713
Eh
Zero-point correction
0.336789
Eh
Thermal correction to Energy
0.354601
Eh
Thermal correction to Enthalpy
0.355545
Eh
Thermal correction to Gibbs Free Energy
0.289473
Eh
Sum of electronic and zero-point Energies
-620.972753
Eh
Sum of electronic and thermal Energies
-620.954941
Eh
Sum of electronic and thermal Enthalpies
-620.953997
Eh
Sum of electronic and thermal Free Energies
-621.020069
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1.7235
8.0189
32.8442
62.2783
70.4447
82.6015
102.0422
126.3805
150.6158
175.8325
182.7066
202.1812
216.9159
226.5091
236.0853
259.3019
273.1882
314.9429
330.7526
340.6666
354.1010
403.5696
412.4810
443.5816
508.1115
573.3772
577.8081
600.5057
722.3751
739.1531
754.7848
790.3459
818.3584
833.4821
897.1203
920.0804
925.9598
930.9049
954.1713
979.4965
993.0116
997.9201
1003.8972
1031.6651
1038.6624
1050.9224
1068.2498
1083.2922
1117.8903
1158.1182
1175.8786
1190.7378
1198.7081
1228.3538
1242.6325
1259.4621
1267.0540
1290.5219
1293.1706
1309.8489
1334.7661
1342.0709
1354.3180
1363.6393
1372.4495
1378.3050
1382.9824
1390.0352
1391.1449
1447.4268
1451.8209
1454.3714
1459.5731
1463.0298
1466.3685
1466.7306
1472.2403
1475.1572
1480.8277
1485.3014
1486.0478
1488.8868
1492.1528
1636.2232
2936.8958
2956.9767
2960.7439
2971.7173
2974.3648
2975.5980
2986.6340
2988.5533
2994.1383
3000.3864
3005.7744
3014.5904
3039.3358
3063.5800
3064.3702
3066.6419
3068.7532
3075.3324
3080.0485
3092.1795
3094.4458
3100.9705
3110.8737
3140.4292
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5012
-1.1047
-1.5270
1.9502
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.7313
-84.4967
-92.5398
1.4939
5.8097
-4.3657
Report data
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