GENERAL INFO

Title: 000219328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4Cl2N2
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: -1412.19384294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5341 -0.7068 0.8371 3.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4581 -95.8861 -95.6034 -3.8214 3.2374 0.8934

JOB |

Energies

Energy Value Units
SCF Done: -1412.19383468 Eh
Zero-point correction 0.109218 Eh
Thermal correction to Energy 0.121935 Eh
Thermal correction to Enthalpy 0.122880 Eh
Thermal correction to Gibbs Free Energy 0.068156 Eh
Sum of electronic and zero-point Energies -1412.084617 Eh
Sum of electronic and thermal Energies -1412.071899 Eh
Sum of electronic and thermal Enthalpies -1412.070955 Eh
Sum of electronic and thermal Free Energies -1412.125678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6455 -0.6324 -0.0166 3.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8443 -95.7805 -94.8893 -2.1712 -0.0377 -0.0448

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