GENERAL INFO

Title: 000007933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 O 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: -766.432302787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9353 -0.3503 0.0000 0.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7856 -41.6936 -56.9054 4.0580 0.0004 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -766.432331014 Eh
Zero-point correction 0.092605 Eh
Thermal correction to Energy 0.099476 Eh
Thermal correction to Enthalpy 0.100421 Eh
Thermal correction to Gibbs Free Energy 0.061147 Eh
Sum of electronic and zero-point Energies -766.339726 Eh
Sum of electronic and thermal Energies -766.332855 Eh
Sum of electronic and thermal Enthalpies -766.331910 Eh
Sum of electronic and thermal Free Energies -766.371184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8827 -0.4668 0.0000 0.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8432 -41.0596 -56.9058 1.8401 0.0003 0.0012

Report data Creative Commons License
This HTML file Creative Commons License