GENERAL INFO

Title: 000258355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClN
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: -1093.84940020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2842 -1.6956 0.7686 4.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5256 -102.5030 -112.7631 4.4607 -3.4428 -6.5877

JOB |

Energies

Energy Value Units
SCF Done: -1093.84941943 Eh
Zero-point correction 0.245528 Eh
Thermal correction to Energy 0.261340 Eh
Thermal correction to Enthalpy 0.262284 Eh
Thermal correction to Gibbs Free Energy 0.200427 Eh
Sum of electronic and zero-point Energies -1093.603892 Eh
Sum of electronic and thermal Energies -1093.588080 Eh
Sum of electronic and thermal Enthalpies -1093.587136 Eh
Sum of electronic and thermal Free Energies -1093.648993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3931 -1.5893 0.0244 4.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2795 -97.7054 -116.0073 -6.3501 0.0436 0.1486

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