GENERAL INFO

Title: 000006895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3
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: -1610.03715178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.1631 0.0000 3.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4989 -66.7431 -74.5735 0.0005 -0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1610.03715178 Eh
Zero-point correction 0.069933 Eh
Thermal correction to Energy 0.078069 Eh
Thermal correction to Enthalpy 0.079013 Eh
Thermal correction to Gibbs Free Energy 0.035643 Eh
Sum of electronic and zero-point Energies -1609.967219 Eh
Sum of electronic and thermal Energies -1609.959083 Eh
Sum of electronic and thermal Enthalpies -1609.958138 Eh
Sum of electronic and thermal Free Energies -1610.001509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1631 0.0000 3.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4989 -63.9214 -74.5735 0.0000 -0.0005 0.0002

Report data Creative Commons License
This HTML file Creative Commons License