GENERAL INFO

Title: 000016309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 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: -1304.09566563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7809 1.8562 0.0000 3.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7645 -74.5347 -87.4133 -3.5179 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1304.09560562 Eh
Zero-point correction 0.125919 Eh
Thermal correction to Energy 0.135424 Eh
Thermal correction to Enthalpy 0.136368 Eh
Thermal correction to Gibbs Free Energy 0.090299 Eh
Sum of electronic and zero-point Energies -1303.969687 Eh
Sum of electronic and thermal Energies -1303.960182 Eh
Sum of electronic and thermal Enthalpies -1303.959237 Eh
Sum of electronic and thermal Free Energies -1304.005307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9435 -1.5860 0.0000 3.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2359 -73.3093 -87.4118 1.5496 0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License