GENERAL INFO

Title: 000150853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -2486.77568753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -4.1671 0.0252 4.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5348 -136.9490 -150.0702 -0.0026 -5.9393 -0.0532

JOB |

Energies

Energy Value Units
SCF Done: -2486.77568906 Eh
Zero-point correction 0.181139 Eh
Thermal correction to Energy 0.199818 Eh
Thermal correction to Enthalpy 0.200762 Eh
Thermal correction to Gibbs Free Energy 0.129509 Eh
Sum of electronic and zero-point Energies -2486.594550 Eh
Sum of electronic and thermal Energies -2486.575871 Eh
Sum of electronic and thermal Enthalpies -2486.574927 Eh
Sum of electronic and thermal Free Energies -2486.646180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 4.1671 -0.0072 4.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5099 -132.5300 -150.0954 0.0048 5.8278 0.0009

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