GENERAL INFO

Title: 000013592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -693.671261096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2979 0.0190 2.1352 2.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4680 -46.2924 -50.1605 -0.7388 -4.4462 0.5047

JOB |

Energies

Energy Value Units
SCF Done: -693.671286455 Eh
Zero-point correction 0.134448 Eh
Thermal correction to Energy 0.141126 Eh
Thermal correction to Enthalpy 0.142070 Eh
Thermal correction to Gibbs Free Energy 0.103402 Eh
Sum of electronic and zero-point Energies -693.536839 Eh
Sum of electronic and thermal Energies -693.530161 Eh
Sum of electronic and thermal Enthalpies -693.529216 Eh
Sum of electronic and thermal Free Energies -693.567884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7051 0.1252 1.8223 2.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0572 -46.1840 -48.2878 -0.6715 -2.8440 0.6065

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