GENERAL INFO
Title:
000108356
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86049
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 20 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:
-581.777587601
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3555
0.4835
-2.8668
3.7418
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.4825
-85.2832
-89.4256
1.2525
13.4587
0.6737
JOB
|
Energies
Energy
Value
Units
SCF Done:
-581.777591670
Eh
Zero-point correction
0.293232
Eh
Thermal correction to Energy
0.309636
Eh
Thermal correction to Enthalpy
0.310581
Eh
Thermal correction to Gibbs Free Energy
0.248790
Eh
Sum of electronic and zero-point Energies
-581.484359
Eh
Sum of electronic and thermal Energies
-581.467955
Eh
Sum of electronic and thermal Enthalpies
-581.467011
Eh
Sum of electronic and thermal Free Energies
-581.528802
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.6657
33.7799
52.7719
83.8309
101.9377
133.8536
160.7022
166.2543
181.0236
202.8393
230.0908
240.5496
258.3035
261.2168
273.4073
286.9362
336.7091
396.8176
403.3627
454.9038
479.8898
547.0039
569.7935
577.3855
601.1592
645.3708
694.1868
784.2386
801.8116
826.7105
874.6252
891.4972
919.1786
933.8121
941.9684
949.0065
978.1897
994.4620
1000.4854
1021.0846
1026.5866
1042.1733
1044.5458
1071.5439
1089.5538
1108.4669
1135.7659
1154.1316
1191.2751
1209.2924
1220.0679
1226.6561
1258.6300
1274.9669
1290.6222
1297.3307
1316.7344
1323.5418
1347.2488
1367.2058
1369.2930
1388.0417
1397.2143
1442.4447
1449.4631
1456.0752
1459.7832
1462.6454
1466.3531
1469.6334
1478.0950
1480.3315
1485.7668
1583.0237
1657.1803
1668.4672
2945.5474
2946.3560
2961.4613
2962.5514
2967.1935
2972.3058
2977.8094
3027.3706
3031.8057
3036.8522
3057.4428
3059.9251
3063.3699
3068.2471
3074.0187
3077.8993
3081.9106
3106.8498
3124.2821
3139.9277
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3389
-0.4318
2.8888
3.7419
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.5483
-85.2601
-89.7171
-1.4428
-13.5805
0.7858
Report data
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