GENERAL INFO

Title: 000012311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 1
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: -615.133186295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7096 0.6209 0.0000 1.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9206 -32.7918 -40.6388 -1.0790 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -615.133190383 Eh
Zero-point correction 0.074651 Eh
Thermal correction to Energy 0.080383 Eh
Thermal correction to Enthalpy 0.081327 Eh
Thermal correction to Gibbs Free Energy 0.045348 Eh
Sum of electronic and zero-point Energies -615.058540 Eh
Sum of electronic and thermal Energies -615.052807 Eh
Sum of electronic and thermal Enthalpies -615.051863 Eh
Sum of electronic and thermal Free Energies -615.087842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7276 0.5689 0.0000 1.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1090 -32.6785 -40.6388 0.5020 0.0000 0.0002

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