GENERAL INFO

Title: 000271966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13Cl2N3
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: -1852.86462303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0462 4.2131 -2.5927 5.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1237 -143.1751 -159.9463 -10.0377 7.6008 -10.0734

JOB |

Energies

Energy Value Units
SCF Done: -1852.86456149 Eh
Zero-point correction 0.276101 Eh
Thermal correction to Energy 0.296453 Eh
Thermal correction to Enthalpy 0.297398 Eh
Thermal correction to Gibbs Free Energy 0.223641 Eh
Sum of electronic and zero-point Energies -1852.588461 Eh
Sum of electronic and thermal Energies -1852.568108 Eh
Sum of electronic and thermal Enthalpies -1852.567164 Eh
Sum of electronic and thermal Free Energies -1852.640921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2613 -4.9892 -0.7792 5.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9972 -132.5044 -165.5740 1.8844 -3.2516 1.0792

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