GENERAL INFO
Title:
000289553
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183316
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C14H22O4
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:
-846.493829081
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2205
-1.3062
3.1991
3.4625
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.1076
-110.9714
-114.7061
6.1276
-2.5086
-2.6873
JOB
|
Energies
Energy
Value
Units
SCF Done:
-846.493780988
Eh
Zero-point correction
0.340697
Eh
Thermal correction to Energy
0.359164
Eh
Thermal correction to Enthalpy
0.360108
Eh
Thermal correction to Gibbs Free Energy
0.293221
Eh
Sum of electronic and zero-point Energies
-846.153084
Eh
Sum of electronic and thermal Energies
-846.134617
Eh
Sum of electronic and thermal Enthalpies
-846.133673
Eh
Sum of electronic and thermal Free Energies
-846.200560
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8276
35.8345
47.9802
82.9257
92.7612
108.0189
119.0161
165.3377
172.5372
183.0717
208.1216
227.4118
240.6806
252.7661
265.1252
282.7745
298.6789
315.4128
335.2052
346.3024
365.9764
391.7840
433.9283
471.4219
517.6675
550.5923
572.2055
660.3567
674.2846
693.6027
734.4813
752.6447
767.4998
813.0334
820.6091
837.9051
876.0192
879.5050
881.9388
897.4210
932.6373
957.8637
963.9648
969.1966
994.0454
1011.9963
1024.9990
1037.2111
1054.7892
1070.7681
1085.5737
1097.0202
1104.9214
1111.8005
1113.5620
1132.3422
1142.9725
1147.9090
1156.1611
1171.9168
1191.1639
1196.3061
1216.9709
1233.6044
1249.0593
1268.3960
1269.6438
1272.2318
1287.3697
1304.3549
1308.0826
1315.5545
1320.7299
1330.1187
1340.5407
1343.4768
1352.3625
1353.6913
1361.0615
1371.9307
1421.6137
1450.8099
1452.5165
1463.3612
1466.4064
1468.5483
1469.1707
1472.9389
1478.8917
1488.1055
1597.8757
1623.2336
2963.3276
2974.0867
2977.7198
2981.7402
2983.3570
2987.2545
2989.2788
3001.6176
3005.2159
3018.3522
3022.2926
3030.9075
3040.5381
3043.9684
3046.7731
3060.9363
3067.8003
3073.3252
3077.4759
3107.0042
3151.1105
3535.1727
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2778
-1.9743
-2.8310
3.4626
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.1820
-109.8833
-115.3914
-6.9489
-0.8596
1.5284
Report data
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