GENERAL INFO

Title: 000187948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 2 O 1
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: -1379.23669178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2801 1.1352 0.0458 4.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6561 -84.6649 -92.7011 0.7198 0.1307 0.2053

JOB |

Energies

Energy Value Units
SCF Done: -1379.23667380 Eh
Zero-point correction 0.129023 Eh
Thermal correction to Energy 0.140013 Eh
Thermal correction to Enthalpy 0.140957 Eh
Thermal correction to Gibbs Free Energy 0.091684 Eh
Sum of electronic and zero-point Energies -1379.107650 Eh
Sum of electronic and thermal Energies -1379.096661 Eh
Sum of electronic and thermal Enthalpies -1379.095717 Eh
Sum of electronic and thermal Free Energies -1379.144990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4209 0.2442 0.0013 4.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9555 -84.8033 -92.7057 0.9436 0.0021 0.0042

Report data Creative Commons License
This HTML file Creative Commons License