GENERAL INFO

Title: 000286725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Cl4N2
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: -2717.52389706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8354 0.0004 1.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0824 -180.2004 -167.8144 -0.0030 -15.5075 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -2717.52385479 Eh
Zero-point correction 0.260268 Eh
Thermal correction to Energy 0.283616 Eh
Thermal correction to Enthalpy 0.284560 Eh
Thermal correction to Gibbs Free Energy 0.202327 Eh
Sum of electronic and zero-point Energies -2717.263587 Eh
Sum of electronic and thermal Energies -2717.240239 Eh
Sum of electronic and thermal Enthalpies -2717.239295 Eh
Sum of electronic and thermal Free Energies -2717.321528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8355 1.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.6782 -166.2260 -179.9214 11.7891 -0.0001 0.0001

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