GENERAL INFO
Title:
000116868
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89793
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 26 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:
-699.542690797
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0089
-1.4007
0.3572
1.7628
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.4400
-95.8742
-109.0173
-2.3508
0.7149
-3.0816
JOB
|
Energies
Energy
Value
Units
SCF Done:
-699.542521372
Eh
Zero-point correction
0.377986
Eh
Thermal correction to Energy
0.397983
Eh
Thermal correction to Enthalpy
0.398927
Eh
Thermal correction to Gibbs Free Energy
0.332084
Eh
Sum of electronic and zero-point Energies
-699.164535
Eh
Sum of electronic and thermal Energies
-699.144538
Eh
Sum of electronic and thermal Enthalpies
-699.143594
Eh
Sum of electronic and thermal Free Energies
-699.210437
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.9680
47.8007
89.7012
91.9641
136.2137
151.0715
171.3396
186.6124
193.8420
202.6208
219.8462
241.6754
249.0562
256.3288
265.6580
270.3784
274.1766
291.1141
316.8474
334.9792
352.6104
361.4130
364.0177
381.5214
386.7427
406.3932
416.7590
433.9431
439.3193
447.4629
468.9467
516.0968
559.6234
586.1315
615.7205
655.1615
657.3889
744.5242
758.9940
793.4009
838.8331
873.3618
876.1141
916.0978
918.6460
918.9678
929.1958
940.9635
947.2633
978.6293
1001.6240
1017.7696
1019.8115
1031.0000
1033.3215
1036.4180
1039.8548
1042.8654
1146.1294
1180.2520
1192.8047
1194.3958
1200.9192
1207.2963
1215.7187
1243.3060
1257.0277
1295.0966
1335.1874
1369.3543
1370.5512
1372.9555
1376.5835
1385.7717
1391.7179
1401.2209
1402.7920
1408.1523
1425.1775
1450.2525
1454.8929
1462.0005
1468.4159
1471.1703
1475.7597
1476.6010
1480.0610
1480.5433
1484.5569
1487.4606
1492.6656
1499.3687
1504.6041
1518.7197
1523.4633
1572.7793
1610.0022
2943.1071
2970.1380
2971.7711
2974.8349
2977.2950
2981.9274
2985.5857
3009.2332
3011.0697
3054.1824
3058.6965
3061.5078
3062.6144
3069.2222
3070.4892
3075.4008
3081.6522
3084.9472
3086.3977
3107.4420
3111.1699
3116.3053
3138.7298
3162.2963
3167.1219
3571.8089
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0651
1.3985
0.1336
1.7630
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.5895
-94.7931
-109.7280
-1.8648
-0.1356
0.1755
Report data
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