GENERAL INFO

Title: 000280507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O
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: -1144.64727551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7277 -0.5966 -0.0179 5.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7324 -107.0129 -110.9204 -17.7735 0.0085 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -1144.64728597 Eh
Zero-point correction 0.191345 Eh
Thermal correction to Energy 0.204832 Eh
Thermal correction to Enthalpy 0.205776 Eh
Thermal correction to Gibbs Free Energy 0.150851 Eh
Sum of electronic and zero-point Energies -1144.455941 Eh
Sum of electronic and thermal Energies -1144.442454 Eh
Sum of electronic and thermal Enthalpies -1144.441510 Eh
Sum of electronic and thermal Free Energies -1144.496435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7569 0.1572 0.0111 5.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5562 -104.1742 -110.9216 21.3632 -0.0165 -0.0044

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