GENERAL INFO

Title: 000272001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9Cl
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: -693.610307643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5941 -0.5952 0.0081 1.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9967 -48.5318 -49.7893 -0.7184 -0.0168 -0.0137

JOB |

Energies

Energy Value Units
SCF Done: -693.610295542 Eh
Zero-point correction 0.130513 Eh
Thermal correction to Energy 0.139343 Eh
Thermal correction to Enthalpy 0.140287 Eh
Thermal correction to Gibbs Free Energy 0.095701 Eh
Sum of electronic and zero-point Energies -693.479783 Eh
Sum of electronic and thermal Energies -693.470953 Eh
Sum of electronic and thermal Enthalpies -693.470008 Eh
Sum of electronic and thermal Free Energies -693.514595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6029 0.5713 0.0037 1.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6985 -48.4885 -49.7895 -0.0535 0.0206 0.0026

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