GENERAL INFO
Title:
000109275
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85472
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 24 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:
-774.510868824
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0591
-1.8072
-0.0167
4.4433
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.9797
-108.9031
-115.7398
7.8337
-0.7695
1.1448
JOB
|
Energies
Energy
Value
Units
SCF Done:
-774.510875719
Eh
Zero-point correction
0.369741
Eh
Thermal correction to Energy
0.389143
Eh
Thermal correction to Enthalpy
0.390088
Eh
Thermal correction to Gibbs Free Energy
0.324435
Eh
Sum of electronic and zero-point Energies
-774.141135
Eh
Sum of electronic and thermal Energies
-774.121732
Eh
Sum of electronic and thermal Enthalpies
-774.120788
Eh
Sum of electronic and thermal Free Energies
-774.186441
Eh
IR spectrum
Selected frequency:
.... select ....
Base
48.9307
74.0543
97.2091
98.7835
105.8677
121.4319
158.5955
168.6156
198.6251
212.4335
225.3992
234.0219
241.7956
247.5914
254.8843
263.8517
274.5309
297.6293
311.8065
316.0886
346.3758
358.3764
376.7374
391.4928
418.1164
474.4111
489.9278
516.4647
529.1471
550.1309
553.4344
610.4180
626.2557
634.4151
670.8009
685.1614
780.2363
802.2238
819.9267
850.4941
859.9781
893.3285
897.5752
903.4752
928.6788
934.9621
938.5619
954.0389
966.9160
978.0428
1001.2850
1004.1805
1008.3168
1011.1868
1041.7053
1056.8499
1073.7892
1075.0224
1092.2032
1139.9761
1161.5274
1175.8876
1194.3731
1196.1410
1213.3279
1223.6386
1236.8721
1247.1364
1271.7075
1287.9751
1294.3575
1301.9128
1323.0741
1371.5709
1377.3461
1378.5526
1388.9154
1392.5535
1393.7840
1398.1061
1406.4815
1437.1976
1451.2010
1454.2501
1460.0260
1461.0215
1463.6475
1466.0749
1469.6862
1473.6666
1476.8497
1478.2596
1480.8363
1484.2827
1488.6575
1495.0524
1573.1943
1606.3718
1620.1967
2970.7920
2971.5306
2974.1406
2975.0987
2983.5789
2986.4437
2990.8311
2994.6673
3014.1573
3048.4652
3061.4526
3063.6210
3066.4352
3067.7965
3069.6063
3074.5702
3075.0054
3076.9395
3079.1753
3082.1984
3086.5209
3088.2335
3105.7031
3117.9311
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0484
-1.8308
0.0350
4.4433
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.3771
-109.1496
-115.7209
-8.2134
-0.6722
-1.1820
Report data
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