GENERAL INFO

Title: 000070252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47258
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: -655.634319974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9681 -0.0001 1.7387 2.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0703 -43.4911 -43.2805 -0.0001 2.0658 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -655.634291339 Eh
Zero-point correction 0.129342 Eh
Thermal correction to Energy 0.135502 Eh
Thermal correction to Enthalpy 0.136447 Eh
Thermal correction to Gibbs Free Energy 0.098694 Eh
Sum of electronic and zero-point Energies -655.504949 Eh
Sum of electronic and thermal Energies -655.498789 Eh
Sum of electronic and thermal Enthalpies -655.497845 Eh
Sum of electronic and thermal Free Energies -655.535598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2419 0.0001 1.3673 2.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2798 -43.4916 -42.4837 0.0000 0.5105 0.0000

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