GENERAL INFO

Title: 000295765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5ClN2
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: -762.591866604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0672 0.0196 0.0717 0.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0146 -55.1790 -53.8917 0.0476 0.2111 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -762.591866822 Eh
Zero-point correction 0.091965 Eh
Thermal correction to Energy 0.099368 Eh
Thermal correction to Enthalpy 0.100312 Eh
Thermal correction to Gibbs Free Energy 0.058681 Eh
Sum of electronic and zero-point Energies -762.499902 Eh
Sum of electronic and thermal Energies -762.492499 Eh
Sum of electronic and thermal Enthalpies -762.491555 Eh
Sum of electronic and thermal Free Energies -762.533186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0669 -0.0196 0.0720 0.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9632 -55.1790 -53.8897 0.0558 -0.2475 0.0007

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