GENERAL INFO

Title: 000283702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7ClN2O2
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: -1218.48624421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2887 1.8189 -0.0026 4.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9425 -107.3699 -111.5613 -19.9881 -0.0101 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1218.48627224 Eh
Zero-point correction 0.170902 Eh
Thermal correction to Energy 0.184468 Eh
Thermal correction to Enthalpy 0.185412 Eh
Thermal correction to Gibbs Free Energy 0.129472 Eh
Sum of electronic and zero-point Energies -1218.315370 Eh
Sum of electronic and thermal Energies -1218.301804 Eh
Sum of electronic and thermal Enthalpies -1218.300860 Eh
Sum of electronic and thermal Free Energies -1218.356800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0114 2.3692 0.0026 4.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6236 -101.7852 -111.5611 17.2741 -0.0109 0.0018

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