GENERAL INFO

Title: 000289446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO2
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: -1242.91574041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3715 0.5594 -0.8417 3.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3551 -114.9427 -114.6939 -7.2903 2.0301 2.9433

JOB |

Energies

Energy Value Units
SCF Done: -1242.91573987 Eh
Zero-point correction 0.230414 Eh
Thermal correction to Energy 0.246255 Eh
Thermal correction to Enthalpy 0.247199 Eh
Thermal correction to Gibbs Free Energy 0.185328 Eh
Sum of electronic and zero-point Energies -1242.685326 Eh
Sum of electronic and thermal Energies -1242.669485 Eh
Sum of electronic and thermal Enthalpies -1242.668541 Eh
Sum of electronic and thermal Free Energies -1242.730412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3688 -0.3012 0.9739 3.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7574 -111.5304 -117.5090 4.1243 5.9036 -0.1315

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