GENERAL INFO
Title:
000107166
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85497
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 28 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:
-700.752807496
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0933
-0.8137
-0.3564
2.2739
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.2931
-105.1029
-105.2989
2.8022
0.6320
1.2113
JOB
|
Energies
Energy
Value
Units
SCF Done:
-700.752851711
Eh
Zero-point correction
0.407504
Eh
Thermal correction to Energy
0.424703
Eh
Thermal correction to Enthalpy
0.425647
Eh
Thermal correction to Gibbs Free Energy
0.365491
Eh
Sum of electronic and zero-point Energies
-700.345348
Eh
Sum of electronic and thermal Energies
-700.328149
Eh
Sum of electronic and thermal Enthalpies
-700.327205
Eh
Sum of electronic and thermal Free Energies
-700.387361
Eh
IR spectrum
Selected frequency:
.... select ....
Base
61.5438
90.4139
111.3240
120.9539
155.8628
182.4958
195.9103
213.2547
228.4302
232.7610
246.6944
268.6973
280.3007
295.8212
313.1377
324.9566
341.3268
347.9985
375.1560
380.2701
416.9349
428.2622
435.7062
459.9292
502.5932
525.4657
545.9325
571.2442
623.9565
669.6226
697.9709
733.0838
766.2405
809.8020
821.6414
836.8452
850.3096
869.2314
883.3576
909.4948
923.3716
929.0508
933.4033
956.0109
960.6279
969.9226
976.7908
990.4498
1007.5554
1014.6274
1027.4110
1037.1678
1055.4726
1057.4761
1072.8325
1081.9123
1094.1946
1115.3997
1125.3711
1151.5495
1157.8499
1173.6681
1186.7169
1190.7883
1200.6760
1205.2296
1214.6817
1238.8340
1255.7975
1266.9271
1278.7912
1286.8270
1304.6779
1319.8627
1321.7323
1328.1343
1333.1396
1336.4116
1338.6462
1342.4405
1349.6265
1362.0284
1375.7417
1385.0894
1392.5012
1398.8110
1454.6521
1457.2621
1462.5535
1464.0031
1464.7406
1465.3064
1474.4453
1476.5727
1480.6037
1482.1477
1482.8498
1487.1960
1496.8453
1497.8690
1505.3950
2916.8340
2949.7947
2963.2028
2963.8197
2967.9726
2971.0017
2980.4921
2980.7398
2984.6586
2986.6132
2989.9076
2994.9505
3010.4827
3010.7338
3019.4535
3035.6819
3038.0129
3040.0240
3045.2012
3056.1621
3062.2040
3065.1738
3072.3693
3076.0358
3087.4093
3092.4671
3103.2525
3105.1731
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0934
0.8304
-0.3115
2.2736
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.3779
-105.0621
-105.3235
2.8669
-0.3561
-1.2657
Report data
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