GENERAL INFO
Title:
000108995
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85629
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 6 H 11 Cl 1 O 3
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:
-920.295866043
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.3803
-0.1527
-0.7903
3.4749
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.7492
-61.5505
-71.8358
6.5708
-3.8323
-3.0271
JOB
|
Energies
Energy
Value
Units
SCF Done:
-920.295892870
Eh
Zero-point correction
0.166321
Eh
Thermal correction to Energy
0.178615
Eh
Thermal correction to Enthalpy
0.179560
Eh
Thermal correction to Gibbs Free Energy
0.124268
Eh
Sum of electronic and zero-point Energies
-920.129571
Eh
Sum of electronic and thermal Energies
-920.117277
Eh
Sum of electronic and thermal Enthalpies
-920.116333
Eh
Sum of electronic and thermal Free Energies
-920.171625
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.8691
32.1758
45.6778
62.3584
104.8132
125.3193
177.9925
185.5182
234.9070
245.1545
281.4655
385.0187
411.7057
477.5590
552.8494
653.3002
742.3410
785.3982
788.8162
818.7326
914.0695
926.3602
938.3379
1014.1860
1036.7881
1075.9957
1102.1120
1106.4170
1128.2322
1141.3184
1201.9709
1234.2382
1250.1840
1254.4690
1265.6995
1338.8121
1362.3843
1391.7953
1411.5293
1431.7101
1451.4208
1459.3859
1461.1449
1480.1675
1493.5870
1637.0931
2916.4318
2926.7421
2967.0044
2979.8216
2996.0255
3022.7460
3086.8764
3093.2182
3094.1835
3102.9067
3182.3107
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2256
-1.0187
-0.7961
3.4750
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.3993
-70.2899
-62.6988
1.8424
-7.1232
-4.9777
Report data
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