GENERAL INFO

Title: 000037924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 2 O 2
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: -1530.46512562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6440 -103.0276 -109.0249 -14.1704 -0.0018 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1530.46506880 Eh
Zero-point correction 0.144542 Eh
Thermal correction to Energy 0.157225 Eh
Thermal correction to Enthalpy 0.158169 Eh
Thermal correction to Gibbs Free Energy 0.104342 Eh
Sum of electronic and zero-point Energies -1530.320527 Eh
Sum of electronic and thermal Energies -1530.307844 Eh
Sum of electronic and thermal Enthalpies -1530.306900 Eh
Sum of electronic and thermal Free Energies -1530.360727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4473 -95.2318 -109.0226 -15.6338 -0.0017 0.0009

Report data Creative Commons License
This HTML file Creative Commons License