GENERAL INFO

Title: 000079297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 2 N 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: -1261.24225612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8871 0.0000 0.0136 6.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0330 -61.8611 -77.5963 0.0005 -0.0463 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1261.24225612 Eh
Zero-point correction 0.111250 Eh
Thermal correction to Energy 0.121240 Eh
Thermal correction to Enthalpy 0.122184 Eh
Thermal correction to Gibbs Free Energy 0.075752 Eh
Sum of electronic and zero-point Energies -1261.131006 Eh
Sum of electronic and thermal Energies -1261.121017 Eh
Sum of electronic and thermal Enthalpies -1261.120072 Eh
Sum of electronic and thermal Free Energies -1261.166504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8871 0.0000 0.0135 6.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3868 -61.8611 -77.5963 0.0002 -0.0521 0.0110

Report data Creative Commons License
This HTML file Creative Commons License