GENERAL INFO

Title: 000156914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5 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: -2909.77428961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4221 0.0004 0.5939 2.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1517 -147.0083 -143.2143 -0.0074 -8.0358 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -2909.77427407 Eh
Zero-point correction 0.136456 Eh
Thermal correction to Energy 0.154578 Eh
Thermal correction to Enthalpy 0.155522 Eh
Thermal correction to Gibbs Free Energy 0.086740 Eh
Sum of electronic and zero-point Energies -2909.637818 Eh
Sum of electronic and thermal Energies -2909.619696 Eh
Sum of electronic and thermal Enthalpies -2909.618752 Eh
Sum of electronic and thermal Free Energies -2909.687534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4343 -0.0003 -0.5422 2.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6445 -147.0091 -143.5450 0.0001 -8.0261 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License