GENERAL INFO

Title: 000296380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl2N
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: -1474.71928286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0002 -0.8250 0.1881 3.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4335 -106.0637 -104.3861 3.8298 -0.3896 -5.7328

JOB |

Energies

Energy Value Units
SCF Done: -1474.71927939 Eh
Zero-point correction 0.179675 Eh
Thermal correction to Energy 0.193480 Eh
Thermal correction to Enthalpy 0.194424 Eh
Thermal correction to Gibbs Free Energy 0.136713 Eh
Sum of electronic and zero-point Energies -1474.539605 Eh
Sum of electronic and thermal Energies -1474.525800 Eh
Sum of electronic and thermal Enthalpies -1474.524855 Eh
Sum of electronic and thermal Free Energies -1474.582567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9500 -0.9840 0.2196 3.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3597 -99.7930 -109.7711 -4.3827 1.7198 3.5268

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