GENERAL INFO
Title:
000066955
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39005
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:
-621.305154355
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8450
1.8090
-0.1792
2.0047
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.8708
-94.7169
-87.2444
0.3811
0.1561
0.7889
JOB
|
Energies
Energy
Value
Units
SCF Done:
-621.305127678
Eh
Zero-point correction
0.338267
Eh
Thermal correction to Energy
0.356912
Eh
Thermal correction to Enthalpy
0.357856
Eh
Thermal correction to Gibbs Free Energy
0.287695
Eh
Sum of electronic and zero-point Energies
-620.966861
Eh
Sum of electronic and thermal Energies
-620.948216
Eh
Sum of electronic and thermal Enthalpies
-620.947272
Eh
Sum of electronic and thermal Free Energies
-621.017432
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.3928
28.3325
35.1502
38.9387
50.1380
72.2100
94.1984
101.6513
111.4670
136.5380
152.3315
175.6490
191.1455
216.3672
225.4969
238.2047
261.8546
304.5213
340.4144
355.2827
377.6758
434.1154
468.0631
546.7864
562.3547
672.1506
723.0746
735.3590
774.8802
788.0614
790.1482
868.2768
877.7387
887.2716
914.4307
929.5356
951.4124
969.8140
979.4970
985.6586
1011.0719
1022.0857
1040.8457
1071.6847
1083.9969
1107.4757
1113.0514
1132.9017
1141.0793
1149.9432
1192.1550
1193.7280
1209.9682
1232.5868
1239.5076
1277.2532
1279.1333
1283.9003
1286.0753
1288.8952
1294.8085
1329.1028
1333.0593
1339.5541
1354.6092
1362.7959
1379.2039
1381.4659
1387.8903
1397.7034
1439.9111
1463.1249
1463.9020
1465.7970
1466.1038
1473.6564
1476.0899
1477.1908
1482.1654
1483.6589
1487.2217
1489.3197
1490.3506
1639.0427
2950.9544
2957.4462
2967.2800
2968.2530
2970.5441
2972.2646
2973.7166
2984.1078
2988.5732
2989.7069
2994.9058
3004.6885
3011.0483
3027.0526
3033.9624
3038.5572
3061.4055
3062.7610
3067.8164
3068.9510
3070.6017
3071.3047
3072.4565
3081.8568
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8370
-1.8199
0.0763
2.0046
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.8353
-94.7326
-87.1797
-0.2500
-0.1675
0.3616
Report data
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