GENERAL INFO

Title: 000259236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl2NO
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: -1548.71349102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0958 1.7804 0.0001 4.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7027 -109.7696 -115.2664 13.7536 -0.0059 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1548.71350613 Eh
Zero-point correction 0.163719 Eh
Thermal correction to Energy 0.177586 Eh
Thermal correction to Enthalpy 0.178530 Eh
Thermal correction to Gibbs Free Energy 0.122629 Eh
Sum of electronic and zero-point Energies -1548.549787 Eh
Sum of electronic and thermal Energies -1548.535920 Eh
Sum of electronic and thermal Enthalpies -1548.534976 Eh
Sum of electronic and thermal Free Energies -1548.590877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1965 -1.5280 0.0001 4.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2122 -108.5145 -115.2661 14.8505 0.0056 -0.0053

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