GENERAL INFO

Title: 000031612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -655.602693149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4843 -0.0005 -0.5953 2.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2546 -46.3015 -42.1096 -0.0010 -1.0855 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -655.602695468 Eh
Zero-point correction 0.125000 Eh
Thermal correction to Energy 0.132803 Eh
Thermal correction to Enthalpy 0.133747 Eh
Thermal correction to Gibbs Free Energy 0.092651 Eh
Sum of electronic and zero-point Energies -655.477695 Eh
Sum of electronic and thermal Energies -655.469893 Eh
Sum of electronic and thermal Enthalpies -655.468949 Eh
Sum of electronic and thermal Free Energies -655.510045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4987 0.0000 0.5319 2.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2237 -46.3016 -42.0183 0.0000 -0.5584 0.0001

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