GENERAL INFO

Title: 000043238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29395
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: -2759.52190819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0799 -0.0183 -2.8444 2.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8303 -132.9762 -129.2568 0.0518 7.9282 0.0273

JOB |

Energies

Energy Value Units
SCF Done: -2759.52189127 Eh
Zero-point correction 0.129453 Eh
Thermal correction to Energy 0.145275 Eh
Thermal correction to Enthalpy 0.146219 Eh
Thermal correction to Gibbs Free Energy 0.083120 Eh
Sum of electronic and zero-point Energies -2759.392439 Eh
Sum of electronic and thermal Energies -2759.376617 Eh
Sum of electronic and thermal Enthalpies -2759.375672 Eh
Sum of electronic and thermal Free Energies -2759.438771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2800 0.0079 2.8319 2.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9743 -132.9763 -126.7526 -0.0228 -8.0000 0.0209

Report data Creative Commons License
This HTML file Creative Commons License