GENERAL INFO
Title:
000113423
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87612
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 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:
-659.345459527
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4072
0.6683
1.8409
2.0003
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.0730
-91.0505
-98.3086
4.5044
0.7919
-3.9989
JOB
|
Energies
Energy
Value
Units
SCF Done:
-659.345388640
Eh
Zero-point correction
0.342255
Eh
Thermal correction to Energy
0.361867
Eh
Thermal correction to Enthalpy
0.362811
Eh
Thermal correction to Gibbs Free Energy
0.290871
Eh
Sum of electronic and zero-point Energies
-659.003134
Eh
Sum of electronic and thermal Energies
-658.983522
Eh
Sum of electronic and thermal Enthalpies
-658.982577
Eh
Sum of electronic and thermal Free Energies
-659.054518
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.8932
18.2319
23.6899
37.4086
57.5426
76.9286
81.1040
120.5627
136.1627
144.7514
184.3539
185.8904
202.6529
213.9018
226.0545
231.6046
251.3704
277.0680
319.4258
322.6321
358.2210
377.6949
402.0983
432.7607
484.3664
516.2221
521.2193
542.4369
595.5870
646.1542
725.3455
771.8027
791.0447
805.7531
831.9278
857.5871
871.6935
889.4520
946.7921
947.6380
963.9727
991.8546
995.0467
1015.2434
1027.2338
1048.9414
1068.8814
1077.1361
1081.7197
1084.2489
1092.1785
1118.1609
1134.9638
1140.4282
1173.3214
1193.7464
1225.0402
1243.9856
1245.9253
1290.5970
1304.1474
1314.4271
1330.6377
1337.1650
1350.2532
1363.7380
1368.7998
1388.2645
1390.4104
1394.5943
1395.7740
1400.0728
1444.5136
1455.8962
1458.9818
1462.0093
1467.2373
1470.5357
1472.6706
1473.7801
1477.4160
1480.6115
1482.5035
1486.4626
1490.0784
1636.7657
1691.9724
2956.1529
2961.7999
2963.0387
2972.5763
2975.5977
2990.6677
2994.3639
2997.2396
2998.8969
3016.2425
3026.6407
3030.3158
3030.9576
3040.3583
3051.3834
3065.8918
3075.0437
3076.5180
3081.3275
3092.8137
3093.5557
3093.8984
3102.8208
3103.0580
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8310
-0.4314
-1.7677
2.0004
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.0841
-86.7480
-97.6542
-3.2931
-2.9987
-3.2007
Report data
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