GENERAL INFO

Title: 000252660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl2O
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: -1460.12744577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6885 -0.0408 -0.0852 4.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3363 -109.3308 -105.3638 3.5973 1.3998 -1.8604

JOB |

Energies

Energy Value Units
SCF Done: -1460.12746071 Eh
Zero-point correction 0.230565 Eh
Thermal correction to Energy 0.244096 Eh
Thermal correction to Enthalpy 0.245040 Eh
Thermal correction to Gibbs Free Energy 0.190115 Eh
Sum of electronic and zero-point Energies -1459.896896 Eh
Sum of electronic and thermal Energies -1459.883365 Eh
Sum of electronic and thermal Enthalpies -1459.882421 Eh
Sum of electronic and thermal Free Energies -1459.937346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6895 -0.0302 -0.0029 4.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2942 -109.8956 -104.6286 -4.3149 -0.0262 0.0029

Report data Creative Commons License
This HTML file Creative Commons License