GENERAL INFO

Title: 000257483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO2
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: -1241.79827615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0249 -0.0003 0.3533 4.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4745 -118.2341 -115.6310 0.0058 -12.4288 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1241.79828500 Eh
Zero-point correction 0.211039 Eh
Thermal correction to Energy 0.226479 Eh
Thermal correction to Enthalpy 0.227424 Eh
Thermal correction to Gibbs Free Energy 0.164845 Eh
Sum of electronic and zero-point Energies -1241.587246 Eh
Sum of electronic and thermal Energies -1241.571806 Eh
Sum of electronic and thermal Enthalpies -1241.570861 Eh
Sum of electronic and thermal Free Energies -1241.633440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9899 -0.0004 0.6378 4.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0288 -118.2346 -113.9466 0.0101 -12.7836 -0.0044

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