GENERAL INFO
Title:
000108331
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86065
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 32 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:
-816.315557389
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4839
-0.0806
-0.1133
0.5035
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.1714
-115.1361
-116.8794
0.7913
2.7787
1.8845
JOB
|
Energies
Energy
Value
Units
SCF Done:
-816.315538420
Eh
Zero-point correction
0.458840
Eh
Thermal correction to Energy
0.481482
Eh
Thermal correction to Enthalpy
0.482426
Eh
Thermal correction to Gibbs Free Energy
0.403015
Eh
Sum of electronic and zero-point Energies
-815.856699
Eh
Sum of electronic and thermal Energies
-815.834056
Eh
Sum of electronic and thermal Enthalpies
-815.833112
Eh
Sum of electronic and thermal Free Energies
-815.912523
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.1275
16.7253
27.2921
32.0785
38.2330
57.3784
73.6326
90.5654
96.2452
115.7355
126.7454
136.9560
159.2973
181.2796
198.1002
211.1294
233.7896
237.2715
243.2455
267.0243
297.2089
309.9245
315.3094
376.8019
394.4082
409.5756
425.0059
467.3891
490.6659
497.9968
517.0635
547.9959
655.1497
723.3405
727.1425
756.1792
767.8934
777.5318
791.0451
806.7183
838.9990
847.1596
861.2748
868.2981
874.0293
889.8780
903.6440
913.9965
933.0572
944.2213
947.6722
974.5377
1000.8982
1004.2043
1011.3517
1021.6049
1034.7966
1046.5333
1051.2660
1061.5822
1068.8257
1086.9321
1103.9047
1106.6360
1109.3621
1116.4355
1119.4737
1136.3413
1157.1501
1173.1482
1182.6624
1183.1194
1205.5385
1215.7984
1236.4827
1243.9523
1253.7851
1264.9198
1269.4452
1270.8654
1282.1013
1286.4356
1290.0147
1296.2110
1300.9891
1304.2760
1317.4665
1326.4330
1339.1409
1342.0001
1345.3124
1346.4700
1348.5284
1350.8578
1352.3044
1364.1024
1366.0228
1376.0399
1389.7164
1447.8226
1448.4739
1455.0063
1458.3384
1460.0578
1461.6321
1464.7120
1466.3079
1470.3049
1473.7610
1476.5776
1477.3056
1481.2779
1484.0954
1487.4474
1683.8176
2941.1685
2948.7271
2954.4986
2958.3930
2960.0441
2962.5608
2968.8007
2971.5021
2972.0881
2975.6852
2977.2405
2981.3144
2984.6230
2991.0393
2997.9401
3004.9505
3005.4715
3008.1946
3011.1322
3016.8924
3029.3362
3032.2004
3036.4534
3040.1691
3052.3936
3053.2629
3056.7020
3065.2141
3067.6520
3067.9300
3070.5853
3079.9239
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4835
0.1266
-0.0566
0.5030
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.4613
-115.0206
-116.7282
1.6707
-1.9702
-1.6582
Report data
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