GENERAL INFO
Title:
000094874
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/61463
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 9 Cl 3 O 2
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:
-1916.12928021
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6877
1.3571
0.6293
3.0760
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.1823
-99.8618
-110.1216
-1.6883
6.4505
2.6533
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1916.12926022
Eh
Zero-point correction
0.166709
Eh
Thermal correction to Energy
0.181930
Eh
Thermal correction to Enthalpy
0.182874
Eh
Thermal correction to Gibbs Free Energy
0.119605
Eh
Sum of electronic and zero-point Energies
-1915.962551
Eh
Sum of electronic and thermal Energies
-1915.947330
Eh
Sum of electronic and thermal Enthalpies
-1915.946386
Eh
Sum of electronic and thermal Free Energies
-1916.009655
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.6126
17.7681
37.1291
42.8015
82.5563
101.0480
146.9838
182.6454
208.3813
225.0358
258.0747
270.9158
275.7448
321.0219
370.8994
389.6267
404.3889
417.6263
488.8915
563.9236
609.3058
617.3754
703.5643
707.7901
740.9383
755.6701
758.2960
769.0390
808.1234
854.0667
915.8696
932.6550
946.7410
976.9412
982.5933
991.4928
996.4494
1028.7303
1058.9500
1089.2166
1164.9095
1172.7429
1181.9716
1190.6715
1217.6018
1232.1771
1329.1874
1339.7801
1357.1874
1382.8336
1441.0060
1454.9587
1462.2558
1485.8800
1593.9656
1615.3749
1643.9616
2997.1330
3013.2810
3054.0722
3088.2210
3113.5682
3127.0962
3139.6323
3151.9813
3165.5742
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7590
1.1124
0.7844
3.0765
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.8025
-99.8543
-111.1239
-3.7652
5.9253
3.2691
Report data
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