GENERAL INFO

Title: 000257920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl2N2
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: -1491.93578934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.0113 -4.1925 4.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4404 -97.9113 -104.2966 -8.2575 0.0146 -0.0172

JOB |

Energies

Energy Value Units
SCF Done: -1491.93579518 Eh
Zero-point correction 0.191021 Eh
Thermal correction to Energy 0.205611 Eh
Thermal correction to Enthalpy 0.206555 Eh
Thermal correction to Gibbs Free Energy 0.146072 Eh
Sum of electronic and zero-point Energies -1491.744774 Eh
Sum of electronic and thermal Energies -1491.730185 Eh
Sum of electronic and thermal Enthalpies -1491.729240 Eh
Sum of electronic and thermal Free Energies -1491.789724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 4.1925 0.0022 4.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3698 -101.8311 -97.9818 0.0134 -8.4118 -0.0036

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