GENERAL INFO

Title: 000076678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 2 N 1
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: -1282.03822745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5460 0.0019 -2.0254 4.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7011 -77.7712 -78.8358 0.0080 -11.7994 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1282.03822291 Eh
Zero-point correction 0.105740 Eh
Thermal correction to Energy 0.115870 Eh
Thermal correction to Enthalpy 0.116814 Eh
Thermal correction to Gibbs Free Energy 0.068093 Eh
Sum of electronic and zero-point Energies -1281.932483 Eh
Sum of electronic and thermal Energies -1281.922353 Eh
Sum of electronic and thermal Enthalpies -1281.921408 Eh
Sum of electronic and thermal Free Energies -1281.970130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 -4.4467 -2.2350 4.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7715 -78.2813 -80.3946 -0.0115 -0.0208 -12.1632

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