GENERAL INFO

Title: 000289694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNO2
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: -1050.22539253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2226 -0.0454 -0.0005 0.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9345 -88.4678 -90.7835 -4.2927 0.0053 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1050.22542895 Eh
Zero-point correction 0.155953 Eh
Thermal correction to Energy 0.169400 Eh
Thermal correction to Enthalpy 0.170344 Eh
Thermal correction to Gibbs Free Energy 0.111861 Eh
Sum of electronic and zero-point Energies -1050.069476 Eh
Sum of electronic and thermal Energies -1050.056029 Eh
Sum of electronic and thermal Enthalpies -1050.055085 Eh
Sum of electronic and thermal Free Energies -1050.113568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2245 0.0350 0.0005 0.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4290 -88.0416 -90.7842 5.3603 -0.0034 -0.0007

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