GENERAL INFO
Title:
000113333
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87651
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 10 Cl 2 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:
-1381.62958241
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9488
0.2114
1.3823
2.3987
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.9518
-84.4967
-94.3153
11.9200
7.2170
4.6844
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1381.62955099
Eh
Zero-point correction
0.172464
Eh
Thermal correction to Energy
0.185482
Eh
Thermal correction to Enthalpy
0.186426
Eh
Thermal correction to Gibbs Free Energy
0.130787
Eh
Sum of electronic and zero-point Energies
-1381.457087
Eh
Sum of electronic and thermal Energies
-1381.444069
Eh
Sum of electronic and thermal Enthalpies
-1381.443125
Eh
Sum of electronic and thermal Free Energies
-1381.498764
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.0639
36.1947
83.3524
107.2782
125.9640
140.2987
208.3995
238.2743
273.3268
299.7957
310.3595
354.4278
382.4541
386.0672
417.6926
475.6588
501.3303
575.8030
624.9377
631.6154
648.3899
722.8308
728.2916
806.9223
823.7536
875.8594
927.5400
941.9895
961.6677
966.9986
1002.7301
1043.2185
1065.9565
1102.3868
1140.8248
1150.8675
1195.8350
1202.4910
1225.8655
1277.0009
1301.5043
1339.2499
1367.7260
1379.4794
1406.2721
1428.0393
1431.3165
1453.3398
1464.8369
1472.2098
1554.0435
1597.9027
1599.6344
2961.5231
2992.6825
3060.6687
3069.7784
3079.4102
3091.7762
3138.5641
3153.4859
3172.9834
3176.9732
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0474
-0.0204
-1.2493
2.3985
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.8043
-85.3407
-91.4929
-11.0179
-7.3965
6.1941
Report data
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