GENERAL INFO

Title: 000069681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 N 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: -838.708736568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8065 2.1359 -0.0001 2.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6416 -51.7754 -68.0896 -2.8041 0.0004 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -838.708736095 Eh
Zero-point correction 0.106374 Eh
Thermal correction to Energy 0.113814 Eh
Thermal correction to Enthalpy 0.114758 Eh
Thermal correction to Gibbs Free Energy 0.073779 Eh
Sum of electronic and zero-point Energies -838.602362 Eh
Sum of electronic and thermal Energies -838.594922 Eh
Sum of electronic and thermal Enthalpies -838.593978 Eh
Sum of electronic and thermal Free Energies -838.634957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9828 2.0610 0.0001 2.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1811 -52.2420 -68.0898 5.5081 0.0005 0.0004

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