GENERAL INFO

Title: 000040468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25620
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: -2759.51851878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8653 1.5444 -2.6113 3.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8648 -135.0066 -128.8855 7.8667 9.1488 0.8812

JOB |

Energies

Energy Value Units
SCF Done: -2759.51849990 Eh
Zero-point correction 0.129613 Eh
Thermal correction to Energy 0.145375 Eh
Thermal correction to Enthalpy 0.146319 Eh
Thermal correction to Gibbs Free Energy 0.083528 Eh
Sum of electronic and zero-point Energies -2759.388887 Eh
Sum of electronic and thermal Energies -2759.373125 Eh
Sum of electronic and thermal Enthalpies -2759.372181 Eh
Sum of electronic and thermal Free Energies -2759.434971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9481 1.7602 2.4410 3.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3081 -133.0732 -125.8143 -8.5204 9.7035 -1.5629

Report data Creative Commons License
This HTML file Creative Commons License