GENERAL INFO

Title: 000020349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -1031.34145345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3124 -0.0002 -0.1987 2.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1545 -99.0903 -81.8071 -0.0079 -1.6424 0.0487

JOB |

Energies

Energy Value Units
SCF Done: -1031.34145281 Eh
Zero-point correction 0.177036 Eh
Thermal correction to Energy 0.189412 Eh
Thermal correction to Enthalpy 0.190356 Eh
Thermal correction to Gibbs Free Energy 0.136296 Eh
Sum of electronic and zero-point Energies -1031.164416 Eh
Sum of electronic and thermal Energies -1031.152041 Eh
Sum of electronic and thermal Enthalpies -1031.151097 Eh
Sum of electronic and thermal Free Energies -1031.205157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3123 0.2007 0.0018 2.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8243 -81.8039 -99.0904 -1.5121 0.0079 0.0018

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