GENERAL INFO
Title:
000117301
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89615
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 26 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:
-736.639377780
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2929
-0.6505
0.5092
1.5343
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.7819
-104.3651
-103.4846
-3.2816
-2.0716
-0.6698
JOB
|
Energies
Energy
Value
Units
SCF Done:
-736.639392758
Eh
Zero-point correction
0.378683
Eh
Thermal correction to Energy
0.397869
Eh
Thermal correction to Enthalpy
0.398814
Eh
Thermal correction to Gibbs Free Energy
0.332452
Eh
Sum of electronic and zero-point Energies
-736.260710
Eh
Sum of electronic and thermal Energies
-736.241523
Eh
Sum of electronic and thermal Enthalpies
-736.240579
Eh
Sum of electronic and thermal Free Energies
-736.306940
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.7818
49.6639
55.7097
81.2452
109.2608
113.2663
121.4543
171.5062
184.3738
203.2555
214.3915
221.9247
230.8999
239.8067
251.2350
272.6262
278.8066
306.5667
320.4340
343.6524
353.0207
371.8549
391.7799
427.4596
447.2671
487.8854
495.1261
515.3942
544.9808
581.7133
612.5337
703.8191
744.2379
744.9759
765.9293
799.9198
812.8226
835.4858
844.8271
887.1546
910.7156
913.5019
920.0043
921.8059
947.5781
962.0282
967.3414
976.9969
994.5974
1013.8792
1022.5952
1028.7117
1033.4557
1055.6360
1086.8373
1090.8629
1105.2352
1130.9053
1136.9084
1151.3046
1154.7390
1169.8730
1180.4089
1197.4016
1212.9311
1233.1469
1235.1114
1244.9788
1274.1775
1295.5614
1302.6374
1310.2984
1310.9975
1319.5582
1325.5118
1338.9745
1351.0243
1359.3232
1366.8768
1370.1286
1384.0654
1388.1217
1393.4307
1453.6241
1454.7551
1457.7017
1459.6195
1461.2926
1461.7948
1469.3135
1471.1599
1472.4430
1472.8587
1477.9182
1483.1488
1487.2221
1696.8981
2939.9325
2940.4361
2945.4283
2954.6461
2961.5446
2971.8719
2976.4142
2978.8555
2979.4077
2999.1405
3007.0517
3010.9350
3023.7394
3025.5437
3060.3225
3061.5994
3069.1175
3073.5287
3073.6327
3075.5430
3088.3328
3088.9442
3091.3716
3095.8030
3106.7737
3573.5489
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2892
-0.6603
0.5056
1.5341
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.1158
-104.3212
-103.4597
-3.3352
-2.1811
-0.5661
Report data
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