GENERAL INFO

Title: 000259902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N2
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: -1528.81435421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3296 0.8330 0.0391 2.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4926 -85.5550 -117.2778 9.6550 0.0332 0.4663

JOB |

Energies

Energy Value Units
SCF Done: -1528.81434022 Eh
Zero-point correction 0.175651 Eh
Thermal correction to Energy 0.189678 Eh
Thermal correction to Enthalpy 0.190623 Eh
Thermal correction to Gibbs Free Energy 0.134132 Eh
Sum of electronic and zero-point Energies -1528.638689 Eh
Sum of electronic and thermal Energies -1528.624662 Eh
Sum of electronic and thermal Enthalpies -1528.623718 Eh
Sum of electronic and thermal Free Energies -1528.680208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2913 0.9340 0.0011 2.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3595 -84.8620 -117.2842 7.6813 -0.0061 -0.0400

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