GENERAL INFO
Title:
000108425
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86001
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 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:
-624.641731240
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8690
1.0211
-0.5021
2.1881
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.1212
-97.1973
-98.5615
-5.7058
3.2839
1.6408
JOB
|
Energies
Energy
Value
Units
SCF Done:
-624.641734941
Eh
Zero-point correction
0.392228
Eh
Thermal correction to Energy
0.410339
Eh
Thermal correction to Enthalpy
0.411284
Eh
Thermal correction to Gibbs Free Energy
0.347992
Eh
Sum of electronic and zero-point Energies
-624.249507
Eh
Sum of electronic and thermal Energies
-624.231395
Eh
Sum of electronic and thermal Enthalpies
-624.230451
Eh
Sum of electronic and thermal Free Energies
-624.293743
Eh
IR spectrum
Selected frequency:
.... select ....
Base
33.1483
55.8224
78.6923
112.5035
116.4007
134.9627
152.1689
185.7380
210.0027
223.4047
227.3004
245.3623
257.6651
270.3399
282.2256
295.6846
300.6773
308.7425
318.7754
357.3366
377.2788
389.0105
400.7892
431.0888
466.6415
487.1641
517.5209
555.8030
595.8502
617.3526
695.7394
745.7846
762.3231
823.5093
843.0579
861.2499
876.9936
891.1960
916.2268
928.8581
930.5531
951.3891
970.6656
975.2846
995.5481
1002.4847
1018.5423
1032.0057
1035.8390
1039.1703
1074.5919
1082.5224
1097.4191
1118.9957
1134.1552
1144.7320
1156.5391
1168.3267
1187.9789
1201.4779
1218.8903
1243.1616
1257.3219
1268.7252
1283.2403
1299.4809
1308.7608
1314.9485
1318.3353
1332.8467
1337.0479
1340.0655
1350.7777
1358.4520
1362.3373
1373.5326
1375.5696
1381.7411
1389.2927
1390.8078
1397.2323
1454.1662
1456.6846
1461.9309
1463.4084
1466.0603
1470.3846
1475.0060
1479.7180
1481.3065
1484.6244
1488.9070
1492.3925
1495.4955
1500.8444
2904.0653
2938.9559
2942.9784
2948.1764
2959.9815
2962.0468
2965.6624
2976.8429
2978.7429
2980.0979
2980.6353
2985.2385
2993.1997
3009.1104
3018.8965
3028.1251
3035.9906
3048.9025
3063.5405
3066.3559
3068.5325
3070.1367
3078.9042
3084.7549
3088.9878
3094.8161
3101.2819
3551.1845
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.8684
-1.0326
0.4803
2.1881
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.0157
-97.2628
-98.4920
5.7344
-3.1932
1.6146
Report data
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