GENERAL INFO

Title: 000278050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177252
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: -1293.66283416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0297 -1.4219 -0.0017 3.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0750 -120.1033 -116.7610 -5.5818 0.0072 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1293.66282489 Eh
Zero-point correction 0.175932 Eh
Thermal correction to Energy 0.190555 Eh
Thermal correction to Enthalpy 0.191500 Eh
Thermal correction to Gibbs Free Energy 0.133068 Eh
Sum of electronic and zero-point Energies -1293.486893 Eh
Sum of electronic and thermal Energies -1293.472269 Eh
Sum of electronic and thermal Enthalpies -1293.471325 Eh
Sum of electronic and thermal Free Energies -1293.529757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1696 -1.0743 0.0017 3.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1856 -121.9424 -116.7616 7.0030 0.0074 -0.0002

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