GENERAL INFO

Title: 000280510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176547
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: -1548.73109551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5257 -1.4409 0.0048 1.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8307 -114.6242 -115.0637 -9.4818 0.0402 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -1548.73113137 Eh
Zero-point correction 0.164952 Eh
Thermal correction to Energy 0.178233 Eh
Thermal correction to Enthalpy 0.179177 Eh
Thermal correction to Gibbs Free Energy 0.123420 Eh
Sum of electronic and zero-point Energies -1548.566179 Eh
Sum of electronic and thermal Energies -1548.552899 Eh
Sum of electronic and thermal Enthalpies -1548.551955 Eh
Sum of electronic and thermal Free Energies -1548.607711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6492 -1.3895 0.0006 1.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8876 -116.9058 -115.0635 8.7869 0.0006 -0.0169

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