GENERAL INFO

Title: 000069693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 3
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: -1687.31761163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6338 0.4556 -0.0005 2.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9045 -88.7979 -77.7633 -1.2945 0.0010 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -1687.31761293 Eh
Zero-point correction 0.102776 Eh
Thermal correction to Energy 0.112430 Eh
Thermal correction to Enthalpy 0.113375 Eh
Thermal correction to Gibbs Free Energy 0.066031 Eh
Sum of electronic and zero-point Energies -1687.214837 Eh
Sum of electronic and thermal Energies -1687.205183 Eh
Sum of electronic and thermal Enthalpies -1687.204238 Eh
Sum of electronic and thermal Free Energies -1687.251581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6309 -0.4719 0.0000 2.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4065 -88.7850 -77.7633 -1.6549 -0.0003 -0.0019

Report data Creative Commons License
This HTML file Creative Commons License