GENERAL INFO

Title: 000289779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO
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: -1167.79137373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2105 -1.1841 -0.0003 3.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6261 -97.5361 -118.8926 -16.0998 -0.0041 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -1167.79134675 Eh
Zero-point correction 0.228860 Eh
Thermal correction to Energy 0.243136 Eh
Thermal correction to Enthalpy 0.244080 Eh
Thermal correction to Gibbs Free Energy 0.187881 Eh
Sum of electronic and zero-point Energies -1167.562487 Eh
Sum of electronic and thermal Energies -1167.548211 Eh
Sum of electronic and thermal Enthalpies -1167.547267 Eh
Sum of electronic and thermal Free Energies -1167.603466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1440 -1.3499 -0.0003 3.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4361 -96.2866 -118.8915 -15.4677 0.0014 0.0030

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