GENERAL INFO

Title: 000138684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -694.890236124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7332 -0.0332 2.5649 2.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7054 -49.8612 -53.0775 -0.0331 2.5749 0.0408

JOB |

Energies

Energy Value Units
SCF Done: -694.890209386 Eh
Zero-point correction 0.156289 Eh
Thermal correction to Energy 0.164055 Eh
Thermal correction to Enthalpy 0.164999 Eh
Thermal correction to Gibbs Free Energy 0.123848 Eh
Sum of electronic and zero-point Energies -694.733921 Eh
Sum of electronic and thermal Energies -694.726154 Eh
Sum of electronic and thermal Enthalpies -694.725210 Eh
Sum of electronic and thermal Free Energies -694.766362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2422 2.3608 0.0021 2.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3770 -51.1094 -49.8609 2.1788 0.0020 -0.0014

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