GENERAL INFO
Title:
000107256
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85265
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 8 Cl 4 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:
-2336.49646486
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2666
2.6691
2.2592
4.7853
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.1789
-120.6714
-110.7678
2.7651
5.0119
-1.2454
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2336.49646016
Eh
Zero-point correction
0.144593
Eh
Thermal correction to Energy
0.160221
Eh
Thermal correction to Enthalpy
0.161166
Eh
Thermal correction to Gibbs Free Energy
0.098691
Eh
Sum of electronic and zero-point Energies
-2336.351867
Eh
Sum of electronic and thermal Energies
-2336.336239
Eh
Sum of electronic and thermal Enthalpies
-2336.335294
Eh
Sum of electronic and thermal Free Energies
-2336.397769
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.1039
38.7925
57.9733
66.7654
74.5957
103.8609
136.8500
151.7808
158.0668
179.6499
207.7587
236.1515
251.0784
282.5879
327.2910
355.4304
378.9488
391.6199
417.7216
436.2750
539.4471
607.4964
683.2910
712.0209
749.1346
792.3228
799.1238
804.5676
831.4002
886.6644
915.5554
973.1118
1018.6893
1034.9862
1061.8675
1089.6969
1113.5421
1134.6788
1173.5308
1187.7879
1206.6668
1251.4114
1256.6447
1264.5203
1271.6473
1306.4744
1357.2752
1404.6973
1464.2905
1471.9419
1484.2988
1668.2819
2999.7991
3019.2345
3080.2806
3096.3463
3099.5377
3113.2786
3126.3557
3139.6497
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9717
3.3191
-1.7473
4.7854
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.9872
-119.7112
-109.4458
-6.6333
6.0414
-2.4075
Report data
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