GENERAL INFO

Title: 000276323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN2O2
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: -1181.69768318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2183 -1.6647 -1.6458 2.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7642 -100.3186 -106.3780 18.7032 0.5468 -2.7729

JOB |

Energies

Energy Value Units
SCF Done: -1181.69767448 Eh
Zero-point correction 0.186596 Eh
Thermal correction to Energy 0.201031 Eh
Thermal correction to Enthalpy 0.201975 Eh
Thermal correction to Gibbs Free Energy 0.143187 Eh
Sum of electronic and zero-point Energies -1181.511078 Eh
Sum of electronic and thermal Energies -1181.496643 Eh
Sum of electronic and thermal Enthalpies -1181.495699 Eh
Sum of electronic and thermal Free Energies -1181.554487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4151 1.8615 -1.2244 2.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5564 -98.1888 -105.1725 19.4450 2.0914 2.7308

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