GENERAL INFO

Title: 000282347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNO3
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: -1240.79547913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5654 2.4318 -0.1098 2.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0743 -114.6888 -104.2573 10.7364 -0.5444 0.6276

JOB |

Energies

Energy Value Units
SCF Done: -1240.79548024 Eh
Zero-point correction 0.201648 Eh
Thermal correction to Energy 0.217581 Eh
Thermal correction to Enthalpy 0.218526 Eh
Thermal correction to Gibbs Free Energy 0.152906 Eh
Sum of electronic and zero-point Energies -1240.593832 Eh
Sum of electronic and thermal Energies -1240.577899 Eh
Sum of electronic and thermal Enthalpies -1240.576955 Eh
Sum of electronic and thermal Free Energies -1240.642574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5536 -2.4416 -0.0186 2.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6408 -113.9961 -104.2247 10.1409 0.1167 -0.2213

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