GENERAL INFO

Title: 000278813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Cl2N4
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: -1907.01850198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0174 2.5929 -3.3626 4.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7225 -144.2134 -162.7004 -3.4790 -6.6594 -12.7296

JOB |

Energies

Energy Value Units
SCF Done: -1907.01844378 Eh
Zero-point correction 0.272179 Eh
Thermal correction to Energy 0.292251 Eh
Thermal correction to Enthalpy 0.293195 Eh
Thermal correction to Gibbs Free Energy 0.222963 Eh
Sum of electronic and zero-point Energies -1906.746264 Eh
Sum of electronic and thermal Energies -1906.726193 Eh
Sum of electronic and thermal Enthalpies -1906.725249 Eh
Sum of electronic and thermal Free Energies -1906.795481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7210 -3.4975 -2.6283 4.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7539 -139.1352 -167.0872 -3.7769 6.9353 7.0574

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