GENERAL INFO
Title:
000109387
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85364
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 24 O 1
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:
-660.284047869
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5413
-0.7175
2.7480
3.2314
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.2888
-98.7442
-102.5214
2.9152
-9.7211
1.2229
JOB
|
Energies
Energy
Value
Units
SCF Done:
-660.284018825
Eh
Zero-point correction
0.349901
Eh
Thermal correction to Energy
0.368652
Eh
Thermal correction to Enthalpy
0.369596
Eh
Thermal correction to Gibbs Free Energy
0.302974
Eh
Sum of electronic and zero-point Energies
-659.934118
Eh
Sum of electronic and thermal Energies
-659.915367
Eh
Sum of electronic and thermal Enthalpies
-659.914423
Eh
Sum of electronic and thermal Free Energies
-659.981045
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.2079
36.7558
44.4269
63.4836
100.4063
118.9334
152.7526
163.4669
185.5946
189.1694
211.8709
228.4193
237.3994
244.9931
254.5413
268.8751
288.6096
296.8828
315.2554
331.2052
347.4903
356.8323
404.8446
433.6399
455.4007
471.2342
507.9177
573.4642
620.8507
636.9489
698.7431
728.1548
805.4688
814.1284
833.5858
876.7935
887.9365
888.7639
920.0730
922.9450
933.6865
942.0159
959.5046
962.0585
983.8407
1002.4308
1012.9238
1029.9117
1042.5352
1055.1211
1081.9785
1091.9520
1108.1986
1124.0809
1131.3084
1144.5535
1175.3452
1185.1050
1196.7055
1213.9477
1235.0677
1262.1604
1273.1836
1280.8348
1298.7002
1318.0457
1322.5767
1336.8749
1341.7252
1345.5700
1377.0290
1378.2328
1394.2391
1395.1532
1396.5730
1456.4297
1460.1392
1460.8075
1462.7944
1467.2779
1468.5074
1475.0252
1475.5543
1478.1038
1480.1805
1487.7760
1491.1143
1568.5634
1642.3448
1684.2942
2950.5106
2952.5380
2959.9140
2966.3621
2969.3371
2971.9273
2978.6987
2979.4071
2988.6158
3003.2738
3032.7493
3035.0224
3057.5435
3063.6533
3068.0006
3075.7608
3077.6382
3080.2414
3082.1834
3083.6910
3090.3374
3091.9965
3095.3320
3099.3840
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5495
0.9544
-2.6696
3.2309
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.2094
-98.9693
-102.3129
-3.5121
9.4297
1.5060
Report data
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