GENERAL INFO

Title: 000282853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClNO2
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: -1126.32034327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6432 -2.4737 0.7010 5.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8202 -97.7973 -99.3265 15.4326 6.0274 1.1979

JOB |

Energies

Energy Value Units
SCF Done: -1126.32030961 Eh
Zero-point correction 0.169923 Eh
Thermal correction to Energy 0.182961 Eh
Thermal correction to Enthalpy 0.183905 Eh
Thermal correction to Gibbs Free Energy 0.128740 Eh
Sum of electronic and zero-point Energies -1126.150387 Eh
Sum of electronic and thermal Energies -1126.137349 Eh
Sum of electronic and thermal Enthalpies -1126.136404 Eh
Sum of electronic and thermal Free Energies -1126.191570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6701 0.8386 2.3782 5.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1935 -92.8633 -100.6513 15.2737 5.3111 -0.2916

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