GENERAL INFO

Title: 000103969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -2531.18682229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3171 0.9508 2.7655 3.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0699 -102.2840 -97.8816 0.2241 -1.4969 1.1549

JOB |

Energies

Energy Value Units
SCF Done: -2531.18680942 Eh
Zero-point correction 0.096793 Eh
Thermal correction to Energy 0.108451 Eh
Thermal correction to Enthalpy 0.109396 Eh
Thermal correction to Gibbs Free Energy 0.056675 Eh
Sum of electronic and zero-point Energies -2531.090016 Eh
Sum of electronic and thermal Energies -2531.078358 Eh
Sum of electronic and thermal Enthalpies -2531.077414 Eh
Sum of electronic and thermal Free Energies -2531.130134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2928 0.8306 -2.8153 3.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9262 -102.2149 -97.0975 -0.0748 -1.7407 -1.3113

Report data Creative Commons License
This HTML file Creative Commons License