GENERAL INFO

Title: 000019014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 Cl 4 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: -2254.87488507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2390 0.0003 0.0001 2.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4027 -115.2002 -106.7822 0.0024 0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2254.87488507 Eh
Zero-point correction 0.082178 Eh
Thermal correction to Energy 0.094095 Eh
Thermal correction to Enthalpy 0.095039 Eh
Thermal correction to Gibbs Free Energy 0.042495 Eh
Sum of electronic and zero-point Energies -2254.792707 Eh
Sum of electronic and thermal Energies -2254.780790 Eh
Sum of electronic and thermal Enthalpies -2254.779846 Eh
Sum of electronic and thermal Free Energies -2254.832390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2390 0.0000 0.0001 2.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0091 -115.2002 -106.7822 -0.0004 0.0004 0.0000

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