GENERAL INFO

Title: 000283015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl2N4
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: -1601.39199046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8953 0.8166 0.9755 3.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9750 -113.6851 -119.4523 -2.7450 0.8948 4.9143

JOB |

Energies

Energy Value Units
SCF Done: -1601.39199471 Eh
Zero-point correction 0.204461 Eh
Thermal correction to Energy 0.219799 Eh
Thermal correction to Enthalpy 0.220743 Eh
Thermal correction to Gibbs Free Energy 0.161955 Eh
Sum of electronic and zero-point Energies -1601.187534 Eh
Sum of electronic and thermal Energies -1601.172196 Eh
Sum of electronic and thermal Enthalpies -1601.171251 Eh
Sum of electronic and thermal Free Energies -1601.230040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9067 0.7772 0.9742 3.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5914 -114.3377 -118.7413 -3.2016 0.4959 5.1731

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