GENERAL INFO
Title:
000057256
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36055
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 6 Cl 6 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:
-3408.39215908
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5271
-1.9738
1.6299
2.9807
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-152.7330
-166.3840
-159.2941
-3.8632
9.1483
-4.3285
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3408.39218371
Eh
Zero-point correction
0.154010
Eh
Thermal correction to Energy
0.175318
Eh
Thermal correction to Enthalpy
0.176262
Eh
Thermal correction to Gibbs Free Energy
0.099367
Eh
Sum of electronic and zero-point Energies
-3408.238173
Eh
Sum of electronic and thermal Energies
-3408.216866
Eh
Sum of electronic and thermal Enthalpies
-3408.215922
Eh
Sum of electronic and thermal Free Energies
-3408.292817
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.9993
16.6763
29.1237
54.1308
62.8398
75.9923
80.5988
125.7921
130.1445
140.1904
145.4817
174.0248
185.3994
192.7467
195.8983
201.5415
212.4706
269.9862
274.7687
286.2063
307.4623
320.7223
350.4696
366.4420
404.8224
408.5874
429.3997
471.6234
506.6738
518.5966
540.9257
547.3878
578.0272
611.5710
644.7041
673.1013
738.1470
744.3326
758.6021
761.6625
784.0434
835.2729
846.2453
853.5689
861.8086
921.2293
972.6176
1049.8084
1080.5022
1107.0770
1107.4098
1151.1198
1183.3050
1186.1652
1220.1025
1270.1081
1325.0919
1348.7403
1365.9335
1370.5471
1408.3635
1423.1780
1447.1340
1463.1944
1464.3478
1549.4213
1557.1785
1570.1357
1586.8932
2978.2293
3076.5713
3135.2934
3175.5843
3187.8140
3189.4726
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5650
1.8690
1.7153
2.9807
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-152.8333
-166.3436
-159.1859
-3.9129
-9.1629
4.3194
Report data
This HTML file