GENERAL INFO

Title: 000016243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -1530.01181697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3575 4.5412 0.0057 4.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2052 -102.4682 -109.3407 -8.4536 -0.0105 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1530.01181049 Eh
Zero-point correction 0.196596 Eh
Thermal correction to Energy 0.210798 Eh
Thermal correction to Enthalpy 0.211742 Eh
Thermal correction to Gibbs Free Energy 0.153234 Eh
Sum of electronic and zero-point Energies -1529.815214 Eh
Sum of electronic and thermal Energies -1529.801013 Eh
Sum of electronic and thermal Enthalpies -1529.800069 Eh
Sum of electronic and thermal Free Energies -1529.858576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2837 4.5625 0.0002 4.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3782 -100.5648 -109.3406 -8.2311 0.0004 -0.0034

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