GENERAL INFO
Title:
000106743
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86383
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 16 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:
-427.179074256
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2613
-1.0125
-1.0010
1.9021
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.6226
-63.3496
-60.0630
-5.5536
-3.2545
-1.7188
JOB
|
Energies
Energy
Value
Units
SCF Done:
-427.179075018
Eh
Zero-point correction
0.229929
Eh
Thermal correction to Energy
0.241235
Eh
Thermal correction to Enthalpy
0.242180
Eh
Thermal correction to Gibbs Free Energy
0.193478
Eh
Sum of electronic and zero-point Energies
-426.949146
Eh
Sum of electronic and thermal Energies
-426.937840
Eh
Sum of electronic and thermal Enthalpies
-426.936895
Eh
Sum of electronic and thermal Free Energies
-426.985597
Eh
IR spectrum
Selected frequency:
.... select ....
Base
57.7017
94.4284
134.9296
166.2032
179.9971
205.7290
232.4070
271.2105
300.2780
324.5346
363.6720
396.3983
421.3829
460.3912
500.8699
540.5128
629.9933
761.1922
805.5157
843.1461
857.8307
908.8758
933.2575
955.8468
970.0315
994.5126
1027.7168
1035.2221
1059.8571
1068.2759
1076.9478
1113.0383
1136.3974
1154.2886
1176.8136
1214.6483
1237.7074
1264.5735
1276.4863
1306.6203
1308.9766
1319.5469
1344.1898
1356.4501
1368.4818
1371.1112
1386.0872
1394.2064
1454.8701
1461.2775
1466.2629
1470.3235
1471.5158
1473.8013
1480.1695
1691.3740
2910.5841
2932.7043
2946.0364
2956.5233
2968.1922
2972.9132
2974.2535
3001.1902
3026.3254
3049.6861
3060.2876
3068.2029
3072.1987
3074.0449
3078.1551
3557.9093
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2361
1.0327
1.0118
1.9022
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.2538
-63.5246
-60.1709
5.5615
3.2764
-1.8437
Report data
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