GENERAL INFO

Title: 000070233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47266
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: -694.853702848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4707 2.4468 0.4725 2.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0961 -52.8496 -49.1012 -7.7407 -0.8741 0.5203

JOB |

Energies

Energy Value Units
SCF Done: -694.853691286 Eh
Zero-point correction 0.153992 Eh
Thermal correction to Energy 0.162880 Eh
Thermal correction to Enthalpy 0.163824 Eh
Thermal correction to Gibbs Free Energy 0.118779 Eh
Sum of electronic and zero-point Energies -694.699699 Eh
Sum of electronic and thermal Energies -694.690811 Eh
Sum of electronic and thermal Enthalpies -694.689867 Eh
Sum of electronic and thermal Free Energies -694.734912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6856 2.4226 0.3032 2.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7491 -50.8024 -49.1696 -6.0962 -0.0659 0.9416

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