GENERAL INFO

Title: 000187204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 O 2
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: -1188.83137642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 -4.4066 0.1566 4.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0211 -104.6420 -111.0056 -6.0565 -6.7814 -0.6918

JOB |

Energies

Energy Value Units
SCF Done: -1188.83136467 Eh
Zero-point correction 0.236492 Eh
Thermal correction to Energy 0.252997 Eh
Thermal correction to Enthalpy 0.253941 Eh
Thermal correction to Gibbs Free Energy 0.191179 Eh
Sum of electronic and zero-point Energies -1188.594873 Eh
Sum of electronic and thermal Energies -1188.578368 Eh
Sum of electronic and thermal Enthalpies -1188.577424 Eh
Sum of electronic and thermal Free Energies -1188.640185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0580 -4.4061 0.1561 4.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2135 -101.7203 -109.9573 -5.6187 -7.0228 -0.4355

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