GENERAL INFO

Title: 000089009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56077
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: -694.857458352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2177 -2.2782 -0.2325 2.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0550 -54.8964 -48.9722 -6.5919 -0.8055 0.9283

JOB |

Energies

Energy Value Units
SCF Done: -694.857450851 Eh
Zero-point correction 0.153636 Eh
Thermal correction to Energy 0.162733 Eh
Thermal correction to Enthalpy 0.163677 Eh
Thermal correction to Gibbs Free Energy 0.117848 Eh
Sum of electronic and zero-point Energies -694.703815 Eh
Sum of electronic and thermal Energies -694.694718 Eh
Sum of electronic and thermal Enthalpies -694.693774 Eh
Sum of electronic and thermal Free Energies -694.739603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3896 -2.2512 -0.2670 2.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8090 -52.7816 -49.0224 -6.1516 -0.7338 0.6936

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