GENERAL INFO

Title: 000174115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -3297.55565278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0658 -0.1436 -0.2875 3.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0469 -151.2012 -157.9841 0.7420 -9.4003 1.3341

JOB |

Energies

Energy Value Units
SCF Done: -3297.55569134 Eh
Zero-point correction 0.191874 Eh
Thermal correction to Energy 0.210701 Eh
Thermal correction to Enthalpy 0.211645 Eh
Thermal correction to Gibbs Free Energy 0.144987 Eh
Sum of electronic and zero-point Energies -3297.363818 Eh
Sum of electronic and thermal Energies -3297.344990 Eh
Sum of electronic and thermal Enthalpies -3297.344046 Eh
Sum of electronic and thermal Free Energies -3297.410704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0710 -0.2634 -0.0100 3.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7016 -150.9786 -159.8242 0.5105 -8.0248 -0.9020

Report data Creative Commons License
This HTML file Creative Commons License