GENERAL INFO

Title: 000090360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -772.112809770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5630 -0.6578 -0.0036 1.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6580 -61.5968 -62.5430 2.8576 -0.0061 0.0194

JOB |

Energies

Energy Value Units
SCF Done: -772.112802316 Eh
Zero-point correction 0.186457 Eh
Thermal correction to Energy 0.198020 Eh
Thermal correction to Enthalpy 0.198964 Eh
Thermal correction to Gibbs Free Energy 0.147193 Eh
Sum of electronic and zero-point Energies -771.926345 Eh
Sum of electronic and thermal Energies -771.914783 Eh
Sum of electronic and thermal Enthalpies -771.913838 Eh
Sum of electronic and thermal Free Energies -771.965609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5703 0.6402 0.0033 1.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2949 -61.4939 -62.5433 2.0414 0.0104 -0.0008

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