GENERAL INFO

Title: 000222393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO2
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: -1149.61522175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3322 1.9051 2.9748 3.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2653 -102.3041 -104.1483 -4.1381 -2.8687 -0.9873

JOB |

Energies

Energy Value Units
SCF Done: -1149.61521196 Eh
Zero-point correction 0.210231 Eh
Thermal correction to Energy 0.224874 Eh
Thermal correction to Enthalpy 0.225818 Eh
Thermal correction to Gibbs Free Energy 0.165102 Eh
Sum of electronic and zero-point Energies -1149.404981 Eh
Sum of electronic and thermal Energies -1149.390338 Eh
Sum of electronic and thermal Enthalpies -1149.389394 Eh
Sum of electronic and thermal Free Energies -1149.450110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6809 3.4815 0.0774 3.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9360 -101.4921 -102.0356 -5.2356 1.5054 0.1014

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