GENERAL INFO

Title: 000295210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2NO2
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: -1703.54123079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0222 -0.2537 0.4692 1.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0024 -134.9514 -132.8482 -1.4731 3.8152 -0.3033

JOB |

Energies

Energy Value Units
SCF Done: -1703.54127241 Eh
Zero-point correction 0.244420 Eh
Thermal correction to Energy 0.262507 Eh
Thermal correction to Enthalpy 0.263452 Eh
Thermal correction to Gibbs Free Energy 0.195069 Eh
Sum of electronic and zero-point Energies -1703.296852 Eh
Sum of electronic and thermal Energies -1703.278765 Eh
Sum of electronic and thermal Enthalpies -1703.277821 Eh
Sum of electronic and thermal Free Energies -1703.346204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0552 -0.4641 0.0175 1.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5314 -132.6894 -134.9553 3.8819 0.1253 -0.0539

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