GENERAL INFO

Title: 000047427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 O 1
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: -2374.10028204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0684 0.0000 1.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4131 -122.7724 -126.6674 0.0001 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2374.10028204 Eh
Zero-point correction 0.122055 Eh
Thermal correction to Energy 0.136225 Eh
Thermal correction to Enthalpy 0.137169 Eh
Thermal correction to Gibbs Free Energy 0.079183 Eh
Sum of electronic and zero-point Energies -2373.978227 Eh
Sum of electronic and thermal Energies -2373.964057 Eh
Sum of electronic and thermal Enthalpies -2373.963113 Eh
Sum of electronic and thermal Free Energies -2374.021099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0684 0.0000 1.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4131 -122.2539 -126.6674 0.0000 -0.0003 0.0001

Report data Creative Commons License
This HTML file Creative Commons License