GENERAL INFO

Title: 000258567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClN
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: -823.883571788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2470 -0.2038 -0.5158 4.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7175 -56.5477 -69.0839 3.5426 1.0527 1.0421

JOB |

Energies

Energy Value Units
SCF Done: -823.883576810 Eh
Zero-point correction 0.140408 Eh
Thermal correction to Energy 0.148828 Eh
Thermal correction to Enthalpy 0.149772 Eh
Thermal correction to Gibbs Free Energy 0.106768 Eh
Sum of electronic and zero-point Energies -823.743169 Eh
Sum of electronic and thermal Energies -823.734749 Eh
Sum of electronic and thermal Enthalpies -823.733804 Eh
Sum of electronic and thermal Free Energies -823.776809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2239 -0.4972 0.5075 4.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1102 -56.1620 -69.1113 -2.7680 1.1045 -0.9578

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