GENERAL INFO

Title: 000087060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -799.749568119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2088 0.0001 0.0001 2.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4042 -41.4162 -57.4382 0.0001 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -799.749568119 Eh
Zero-point correction 0.087306 Eh
Thermal correction to Energy 0.094757 Eh
Thermal correction to Enthalpy 0.095702 Eh
Thermal correction to Gibbs Free Energy 0.054609 Eh
Sum of electronic and zero-point Energies -799.662262 Eh
Sum of electronic and thermal Energies -799.654811 Eh
Sum of electronic and thermal Enthalpies -799.653867 Eh
Sum of electronic and thermal Free Energies -799.694959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5561 0.0000 0.0000 4.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0983 -41.4162 -57.4382 -0.0001 0.0001 -0.0001

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