GENERAL INFO

Title: 000278740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7ClN2O3
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: -1293.63821798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9140 0.9783 0.8842 3.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0643 -102.9399 -118.0691 -22.8513 -0.7972 2.6367

JOB |

Energies

Energy Value Units
SCF Done: -1293.63821027 Eh
Zero-point correction 0.175591 Eh
Thermal correction to Energy 0.190209 Eh
Thermal correction to Enthalpy 0.191154 Eh
Thermal correction to Gibbs Free Energy 0.132976 Eh
Sum of electronic and zero-point Energies -1293.462619 Eh
Sum of electronic and thermal Energies -1293.448001 Eh
Sum of electronic and thermal Enthalpies -1293.447057 Eh
Sum of electronic and thermal Free Energies -1293.505234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9702 0.8743 -0.8023 3.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0750 -100.4615 -118.1151 20.3664 0.9405 -2.5557

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