GENERAL INFO

Title: 000292911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl4N2
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: -2486.77831094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5243 -130.3125 -146.7189 7.1142 0.0014 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2486.77831339 Eh
Zero-point correction 0.181241 Eh
Thermal correction to Energy 0.199751 Eh
Thermal correction to Enthalpy 0.200695 Eh
Thermal correction to Gibbs Free Energy 0.130768 Eh
Sum of electronic and zero-point Energies -2486.597072 Eh
Sum of electronic and thermal Energies -2486.578562 Eh
Sum of electronic and thermal Enthalpies -2486.577618 Eh
Sum of electronic and thermal Free Energies -2486.647545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8050 -130.0298 -146.7187 -6.1425 0.0014 -0.0003

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