GENERAL INFO

Title: 000040467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -2300.14188774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1679 2.1740 2.2303 4.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9005 -118.3523 -117.9532 3.4237 -1.7407 1.9113

JOB |

Energies

Energy Value Units
SCF Done: -2300.14189700 Eh
Zero-point correction 0.139418 Eh
Thermal correction to Energy 0.153810 Eh
Thermal correction to Enthalpy 0.154755 Eh
Thermal correction to Gibbs Free Energy 0.095694 Eh
Sum of electronic and zero-point Energies -2300.002479 Eh
Sum of electronic and thermal Energies -2299.988087 Eh
Sum of electronic and thermal Enthalpies -2299.987142 Eh
Sum of electronic and thermal Free Energies -2300.046203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1225 -2.9520 -1.1276 4.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1688 -114.8816 -119.0665 0.0574 4.2058 1.9979

Report data Creative Commons License
This HTML file Creative Commons License