GENERAL INFO

Title: 000041556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6 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: -3294.02112465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0247 0.3714 0.0002 2.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3886 -156.7042 -147.8857 -5.7923 -0.0010 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -3294.02113166 Eh
Zero-point correction 0.123199 Eh
Thermal correction to Energy 0.141435 Eh
Thermal correction to Enthalpy 0.142379 Eh
Thermal correction to Gibbs Free Energy 0.072596 Eh
Sum of electronic and zero-point Energies -3293.897933 Eh
Sum of electronic and thermal Energies -3293.879697 Eh
Sum of electronic and thermal Enthalpies -3293.878753 Eh
Sum of electronic and thermal Free Energies -3293.948536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0050 -0.4670 0.0001 2.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5099 -156.2133 -147.8853 -6.0958 -0.0021 -0.0020

Report data Creative Commons License
This HTML file Creative Commons License