GENERAL INFO

Title: 000069479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -1259.93978848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.4715 0.0004 0.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2738 -62.8276 -72.9763 0.0073 0.0001 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1259.93978848 Eh
Zero-point correction 0.087375 Eh
Thermal correction to Energy 0.096448 Eh
Thermal correction to Enthalpy 0.097392 Eh
Thermal correction to Gibbs Free Energy 0.051791 Eh
Sum of electronic and zero-point Energies -1259.852413 Eh
Sum of electronic and thermal Energies -1259.843341 Eh
Sum of electronic and thermal Enthalpies -1259.842397 Eh
Sum of electronic and thermal Free Energies -1259.887997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.4715 -0.0004 0.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2738 -63.0633 -72.9763 -0.0007 -0.0001 0.0014

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