GENERAL INFO

Title: 000006294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 4
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: -2378.65280722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0738 0.3875 -0.2754 0.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9226 -147.7249 -118.4887 1.0339 4.4835 0.8312

JOB |

Energies

Energy Value Units
SCF Done: -2378.65280017 Eh
Zero-point correction 0.195989 Eh
Thermal correction to Energy 0.212871 Eh
Thermal correction to Enthalpy 0.213815 Eh
Thermal correction to Gibbs Free Energy 0.147853 Eh
Sum of electronic and zero-point Energies -2378.456811 Eh
Sum of electronic and thermal Energies -2378.439929 Eh
Sum of electronic and thermal Enthalpies -2378.438985 Eh
Sum of electronic and thermal Free Energies -2378.504947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0659 -0.3915 0.2713 0.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0840 -147.6356 -118.2665 -0.9647 -3.8735 0.3501

Report data Creative Commons License
This HTML file Creative Commons License