GENERAL INFO

Title: 000206382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Cl2N2
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: -1797.61998695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9421 -0.6760 -0.1636 3.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5685 -131.6723 -154.1809 10.5697 3.4128 -3.1833

JOB |

Energies

Energy Value Units
SCF Done: -1797.61996190 Eh
Zero-point correction 0.260237 Eh
Thermal correction to Energy 0.279276 Eh
Thermal correction to Enthalpy 0.280221 Eh
Thermal correction to Gibbs Free Energy 0.210733 Eh
Sum of electronic and zero-point Energies -1797.359725 Eh
Sum of electronic and thermal Energies -1797.340685 Eh
Sum of electronic and thermal Enthalpies -1797.339741 Eh
Sum of electronic and thermal Free Energies -1797.409229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8433 1.0248 0.0350 3.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6863 -129.2446 -154.7089 -6.5619 -4.6254 -2.5593

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