GENERAL INFO
Title:
000113506
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87569
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 9 Cl 1 N 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:
-954.243835428
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5279
-5.3399
-0.5353
5.5800
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.9512
-78.1691
-78.3894
-7.0519
-3.2395
-2.6147
JOB
|
Energies
Energy
Value
Units
SCF Done:
-954.243857410
Eh
Zero-point correction
0.157274
Eh
Thermal correction to Energy
0.169025
Eh
Thermal correction to Enthalpy
0.169969
Eh
Thermal correction to Gibbs Free Energy
0.117359
Eh
Sum of electronic and zero-point Energies
-954.086584
Eh
Sum of electronic and thermal Energies
-954.074832
Eh
Sum of electronic and thermal Enthalpies
-954.073888
Eh
Sum of electronic and thermal Free Energies
-954.126498
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.2478
39.7693
72.2866
103.2015
176.0493
182.4197
215.8824
286.9565
306.2829
350.6042
372.9044
387.2058
393.2521
434.9532
511.4277
586.1196
665.8683
682.9158
713.8480
787.5253
815.3836
850.2138
893.0835
908.5028
929.7748
977.4928
981.9403
985.3247
1073.8481
1090.3660
1101.6935
1135.9987
1177.9143
1205.3078
1262.6703
1282.8139
1303.8786
1332.6719
1363.5014
1382.5782
1406.9121
1426.0533
1453.3247
1466.3855
1468.9064
1477.7736
1581.1839
1607.6262
2981.4241
2986.6154
3047.9711
3072.1754
3099.0898
3128.3944
3151.2016
3153.1353
3176.2353
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7220
5.1740
1.1832
5.5799
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.2232
-75.9274
-77.4655
6.4845
2.2813
-0.3154
Report data
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