GENERAL INFO
Title:
000114558
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90098
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 22 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:
-582.989545947
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5029
1.2751
-1.9799
2.4081
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.3373
-88.9570
-89.4160
-6.2154
10.1706
3.8106
JOB
|
Energies
Energy
Value
Units
SCF Done:
-582.989516637
Eh
Zero-point correction
0.318040
Eh
Thermal correction to Energy
0.334089
Eh
Thermal correction to Enthalpy
0.335033
Eh
Thermal correction to Gibbs Free Energy
0.274323
Eh
Sum of electronic and zero-point Energies
-582.671477
Eh
Sum of electronic and thermal Energies
-582.655427
Eh
Sum of electronic and thermal Enthalpies
-582.654483
Eh
Sum of electronic and thermal Free Energies
-582.715193
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.6126
41.7813
69.6821
86.4672
107.6979
116.8914
127.5863
186.4885
208.6688
219.6878
251.2299
264.3179
275.5434
303.3086
327.8596
389.6271
397.4253
409.1509
434.5674
451.5565
469.0404
500.5699
538.4715
592.7576
623.6938
700.7962
720.7176
741.9816
787.6772
822.1746
848.9262
874.1696
884.2253
921.5483
934.7843
937.9713
943.4031
946.0839
961.7871
980.3377
989.8158
1027.2266
1056.3763
1061.3079
1072.8466
1080.0738
1110.4814
1152.0360
1157.5567
1168.3665
1179.4737
1211.1643
1228.6902
1265.4899
1267.7768
1275.5806
1296.8698
1305.9368
1314.9727
1321.4668
1340.1207
1343.4532
1349.5167
1367.1673
1378.2609
1395.8354
1430.5858
1434.2394
1443.3606
1455.5731
1457.2382
1458.1349
1466.8448
1470.6077
1473.9474
1479.0165
1488.2256
1495.4508
1632.2636
1656.6137
2951.7714
2953.8351
2958.7335
2965.2035
2967.5528
2972.3086
2979.4897
2985.9978
2998.3634
3008.5949
3019.1277
3035.2101
3046.7252
3055.9017
3061.2805
3065.3804
3067.9847
3073.2542
3076.3903
3080.6809
3118.4091
3177.8678
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4926
1.2781
-1.9808
2.4083
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.2696
-89.3159
-89.0870
-6.1610
10.1331
4.0323
Report data
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