GENERAL INFO

Title: 000290792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN2O
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: -1106.53738815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0092 1.0069 0.0813 3.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2726 -91.3576 -104.0510 -12.0104 -0.8594 0.8435

JOB |

Energies

Energy Value Units
SCF Done: -1106.53739535 Eh
Zero-point correction 0.182307 Eh
Thermal correction to Energy 0.195816 Eh
Thermal correction to Enthalpy 0.196760 Eh
Thermal correction to Gibbs Free Energy 0.140044 Eh
Sum of electronic and zero-point Energies -1106.355088 Eh
Sum of electronic and thermal Energies -1106.341579 Eh
Sum of electronic and thermal Enthalpies -1106.340635 Eh
Sum of electronic and thermal Free Energies -1106.397352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0024 1.0294 -0.0036 3.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8546 -91.3658 -104.1070 12.6129 0.0291 -0.0196

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