GENERAL INFO

Title: 000058167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 8
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: -4066.31717902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3976 -1.0569 -1.6828 2.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0933 -169.4451 -157.2849 0.2145 3.3732 -2.3180

JOB |

Energies

Energy Value Units
SCF Done: -4066.31716649 Eh
Zero-point correction 0.181962 Eh
Thermal correction to Energy 0.201336 Eh
Thermal correction to Enthalpy 0.202280 Eh
Thermal correction to Gibbs Free Energy 0.133607 Eh
Sum of electronic and zero-point Energies -4066.135204 Eh
Sum of electronic and thermal Energies -4066.115830 Eh
Sum of electronic and thermal Enthalpies -4066.114886 Eh
Sum of electronic and thermal Free Energies -4066.183559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4617 1.2076 -1.5607 2.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0265 -169.7834 -156.6505 1.2191 -3.1179 0.9678

Report data Creative Commons License
This HTML file Creative Commons License