GENERAL INFO
Title:
000222104
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/130187
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C13H6Cl5NO
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:
-2927.95577492
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9695
0.1154
3.2543
4.4069
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-139.8599
-152.4293
-146.1547
-2.8710
-3.5158
-2.1148
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2927.95577918
Eh
Zero-point correction
0.155265
Eh
Thermal correction to Energy
0.174529
Eh
Thermal correction to Enthalpy
0.175473
Eh
Thermal correction to Gibbs Free Energy
0.103238
Eh
Sum of electronic and zero-point Energies
-2927.800515
Eh
Sum of electronic and thermal Energies
-2927.781250
Eh
Sum of electronic and thermal Enthalpies
-2927.780306
Eh
Sum of electronic and thermal Free Energies
-2927.852541
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.0400
24.4516
32.4015
46.7565
82.1973
84.5819
103.7210
118.6015
148.2380
151.7378
159.2498
173.9127
183.4133
197.0879
242.9052
264.6933
286.3967
307.0517
332.9734
341.8588
348.1478
377.2447
405.7554
478.6648
508.8715
567.5535
599.3546
607.7043
615.0937
641.9752
644.0997
649.5803
683.8769
695.6275
705.7868
770.4501
773.4291
841.8003
844.1355
863.3615
922.0479
931.4609
976.7166
977.0068
987.1043
1001.9309
1027.1872
1091.2869
1102.3845
1175.0657
1189.8680
1193.3018
1212.8947
1253.0265
1258.5936
1324.7276
1385.9810
1430.4517
1483.0135
1514.3019
1529.7098
1560.3064
1594.3618
1603.8661
1611.9225
1618.0149
3113.9688
3137.3808
3149.8377
3169.1914
3197.1301
3513.4780
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.9425
0.1450
3.2774
4.4069
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.6317
-151.7075
-146.7388
-2.7629
6.4138
2.6067
Report data
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