GENERAL INFO

Title: 000041539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 2 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: -1380.61886446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3577 1.8859 2.0746 3.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4412 -82.9155 -87.6860 4.4633 -0.4384 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -1380.61880648 Eh
Zero-point correction 0.162461 Eh
Thermal correction to Energy 0.176123 Eh
Thermal correction to Enthalpy 0.177067 Eh
Thermal correction to Gibbs Free Energy 0.120374 Eh
Sum of electronic and zero-point Energies -1380.456346 Eh
Sum of electronic and thermal Energies -1380.442683 Eh
Sum of electronic and thermal Enthalpies -1380.441739 Eh
Sum of electronic and thermal Free Energies -1380.498433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9088 2.2967 -0.8866 3.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3015 -81.8445 -85.5339 0.0052 -2.2865 2.9739

Report data Creative Commons License
This HTML file Creative Commons License