GENERAL INFO

Title: 000050101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5
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: -2759.52456821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1391 0.0299 -0.0023 0.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3689 -132.5888 -134.8597 -4.7892 0.2062 -0.0978

JOB |

Energies

Energy Value Units
SCF Done: -2759.52456888 Eh
Zero-point correction 0.129307 Eh
Thermal correction to Energy 0.144254 Eh
Thermal correction to Enthalpy 0.145198 Eh
Thermal correction to Gibbs Free Energy 0.085193 Eh
Sum of electronic and zero-point Energies -2759.395262 Eh
Sum of electronic and thermal Energies -2759.380315 Eh
Sum of electronic and thermal Enthalpies -2759.379371 Eh
Sum of electronic and thermal Free Energies -2759.439376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1380 -0.0005 0.0344 0.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6915 -134.8594 -132.2920 0.1951 -4.5607 -0.1095

Report data Creative Commons License
This HTML file Creative Commons License