GENERAL INFO

Title: 000092353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1340.18107231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3316 3.3386 1.5728 3.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2439 -69.0577 -79.2673 1.1882 4.6042 0.6047

JOB |

Energies

Energy Value Units
SCF Done: -1340.18103875 Eh
Zero-point correction 0.113772 Eh
Thermal correction to Energy 0.124992 Eh
Thermal correction to Enthalpy 0.125936 Eh
Thermal correction to Gibbs Free Energy 0.075879 Eh
Sum of electronic and zero-point Energies -1340.067267 Eh
Sum of electronic and thermal Energies -1340.056047 Eh
Sum of electronic and thermal Enthalpies -1340.055103 Eh
Sum of electronic and thermal Free Energies -1340.105160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0478 -3.5110 1.1830 3.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1975 -66.6075 -79.6663 1.4465 -4.6968 0.0161

Report data Creative Commons License
This HTML file Creative Commons License