GENERAL INFO
Title:
000118850
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90218
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 8 Cl 1 N 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:
-1159.64820875
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7280
-5.4683
-0.0001
6.1110
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.2987
-91.5112
-103.4698
1.9769
0.0005
-0.0002
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1159.64818788
Eh
Zero-point correction
0.168781
Eh
Thermal correction to Energy
0.181952
Eh
Thermal correction to Enthalpy
0.182896
Eh
Thermal correction to Gibbs Free Energy
0.127137
Eh
Sum of electronic and zero-point Energies
-1159.479407
Eh
Sum of electronic and thermal Energies
-1159.466236
Eh
Sum of electronic and thermal Enthalpies
-1159.465292
Eh
Sum of electronic and thermal Free Energies
-1159.521051
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-28.5665
30.7591
59.5762
62.8829
71.6709
137.6754
164.3977
207.1973
263.5310
273.9975
314.9394
339.1474
371.2067
410.2661
411.0995
443.3872
514.0472
578.4357
606.3167
617.4654
626.9296
669.1951
696.6470
703.2811
716.3103
738.0278
762.6917
810.6978
831.4359
846.8512
850.5249
881.4393
911.0174
934.7771
981.4117
984.2461
993.1462
994.8616
1065.8377
1075.1077
1109.1354
1119.6962
1170.3032
1184.2007
1188.8046
1265.2472
1281.8044
1298.6152
1366.1539
1403.5384
1479.4287
1494.5444
1505.6294
1514.1584
1598.1708
1603.6546
1611.6336
1675.4416
3117.4373
3166.5216
3172.2233
3196.6343
3245.8880
3293.3379
3526.1658
3545.4759
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8393
5.4114
-0.0001
6.1111
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.7523
-91.3836
-103.4695
4.4771
-0.0006
0.0001
Report data
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