GENERAL INFO

Title: 000237013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6Cl2N2
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: -1261.23683647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6173 -0.0201 0.0247 0.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3304 -83.2214 -71.4612 -0.0505 0.3152 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -1261.23683697 Eh
Zero-point correction 0.109254 Eh
Thermal correction to Energy 0.117982 Eh
Thermal correction to Enthalpy 0.118926 Eh
Thermal correction to Gibbs Free Energy 0.074429 Eh
Sum of electronic and zero-point Energies -1261.127583 Eh
Sum of electronic and thermal Energies -1261.118855 Eh
Sum of electronic and thermal Enthalpies -1261.117911 Eh
Sum of electronic and thermal Free Energies -1261.162408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0184 -0.6174 0.0236 0.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2209 -62.6451 -71.4597 0.1144 0.0006 0.3349

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