GENERAL INFO

Title: 000108296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -1688.55555412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5158 -1.9094 2.1968 3.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0941 -79.4489 -88.6965 1.3640 7.5891 0.8383

JOB |

Energies

Energy Value Units
SCF Done: -1688.55554837 Eh
Zero-point correction 0.125755 Eh
Thermal correction to Energy 0.136846 Eh
Thermal correction to Enthalpy 0.137790 Eh
Thermal correction to Gibbs Free Energy 0.086544 Eh
Sum of electronic and zero-point Energies -1688.429793 Eh
Sum of electronic and thermal Energies -1688.418702 Eh
Sum of electronic and thermal Enthalpies -1688.417758 Eh
Sum of electronic and thermal Free Energies -1688.469005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4744 -1.4287 2.5598 3.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6752 -78.7557 -87.2610 1.3480 7.7362 -0.6208

Report data Creative Commons License
This HTML file Creative Commons License