GENERAL INFO

Title: 000072780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 N 2
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: -1299.19836093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5537 -0.1334 -0.0001 0.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8796 -68.8290 -79.0363 -5.7032 0.0008 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1299.19837481 Eh
Zero-point correction 0.114606 Eh
Thermal correction to Energy 0.125381 Eh
Thermal correction to Enthalpy 0.126325 Eh
Thermal correction to Gibbs Free Energy 0.077077 Eh
Sum of electronic and zero-point Energies -1299.083768 Eh
Sum of electronic and thermal Energies -1299.072994 Eh
Sum of electronic and thermal Enthalpies -1299.072049 Eh
Sum of electronic and thermal Free Energies -1299.121298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5436 0.1693 0.0001 0.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4788 -68.1205 -79.0362 3.9567 -0.0009 0.0017

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