GENERAL INFO
Title:
000106733
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86393
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 22 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:
-620.115714991
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5942
-1.2055
-0.9858
2.2286
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.2992
-87.0871
-87.4406
-8.7793
-6.7064
-0.9953
JOB
|
Energies
Energy
Value
Units
SCF Done:
-620.115715341
Eh
Zero-point correction
0.318058
Eh
Thermal correction to Energy
0.333627
Eh
Thermal correction to Enthalpy
0.334571
Eh
Thermal correction to Gibbs Free Energy
0.275175
Eh
Sum of electronic and zero-point Energies
-619.797657
Eh
Sum of electronic and thermal Energies
-619.782089
Eh
Sum of electronic and thermal Enthalpies
-619.781145
Eh
Sum of electronic and thermal Free Energies
-619.840541
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-34.5090
29.9436
42.4849
68.8324
108.0120
134.9178
156.8114
172.2832
194.0768
196.5490
210.5831
219.0459
248.6555
266.4241
294.1967
335.2358
375.3750
395.0483
425.7001
430.0356
458.2956
485.4156
551.5990
566.9952
610.6904
630.9506
738.3371
818.7447
835.9841
845.6210
871.8996
899.1864
926.7749
937.3064
939.8208
960.0612
983.1903
1000.0503
1010.6465
1019.2359
1040.9669
1049.0873
1069.6086
1083.4004
1094.6634
1130.8745
1151.5173
1157.2537
1180.2614
1203.0381
1211.3884
1215.5797
1250.5141
1269.0488
1277.8639
1282.2878
1313.7153
1318.4586
1329.0290
1338.8754
1342.6989
1357.8968
1361.6041
1367.0767
1381.5423
1384.5511
1391.1028
1393.4419
1453.3874
1454.2124
1454.8324
1464.6199
1470.1443
1474.0237
1475.8925
1477.1733
1483.0755
1487.4989
1495.6914
1647.3853
2941.8965
2945.8385
2949.8269
2960.9785
2962.9747
2964.9145
2969.6376
2979.2750
3000.7444
3007.1980
3008.3269
3010.6709
3018.9412
3058.1022
3060.8662
3063.9072
3065.6887
3069.0185
3075.8478
3077.8596
3095.1614
3143.3175
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5793
-1.2224
-0.9889
2.2285
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.1828
-87.2758
-87.4849
-8.8951
-6.7301
-1.0985
Report data
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