GENERAL INFO

Title: 000231331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Cl2N2
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: -1299.28610566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3485 0.6611 0.2164 5.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7209 -82.6655 -75.6838 1.3149 -0.2745 0.0240

JOB |

Energies

Energy Value Units
SCF Done: -1299.28608818 Eh
Zero-point correction 0.118130 Eh
Thermal correction to Energy 0.126860 Eh
Thermal correction to Enthalpy 0.127804 Eh
Thermal correction to Gibbs Free Energy 0.083018 Eh
Sum of electronic and zero-point Energies -1299.167958 Eh
Sum of electronic and thermal Energies -1299.159229 Eh
Sum of electronic and thermal Enthalpies -1299.158284 Eh
Sum of electronic and thermal Free Energies -1299.203070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0110 -1.9939 -0.0006 5.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2646 -80.6787 -75.6648 4.1282 0.0007 -0.0005

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