GENERAL INFO

Title: 000258424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Cl2N2
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: -1489.57254021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8450 -99.9184 -108.0907 -10.4153 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1489.57259901 Eh
Zero-point correction 0.146919 Eh
Thermal correction to Energy 0.158990 Eh
Thermal correction to Enthalpy 0.159934 Eh
Thermal correction to Gibbs Free Energy 0.107648 Eh
Sum of electronic and zero-point Energies -1489.425680 Eh
Sum of electronic and thermal Energies -1489.413609 Eh
Sum of electronic and thermal Enthalpies -1489.412665 Eh
Sum of electronic and thermal Free Energies -1489.464951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1035 -98.6540 -108.0922 -9.8415 -0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License