GENERAL INFO

Title: 000285311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClFNO
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: -1189.68332669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4093 0.9147 1.9283 4.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1556 -108.7546 -98.8031 -2.8609 2.0984 0.5163

JOB |

Energies

Energy Value Units
SCF Done: -1189.68330689 Eh
Zero-point correction 0.186738 Eh
Thermal correction to Energy 0.200975 Eh
Thermal correction to Enthalpy 0.201919 Eh
Thermal correction to Gibbs Free Energy 0.142931 Eh
Sum of electronic and zero-point Energies -1189.496568 Eh
Sum of electronic and thermal Energies -1189.482332 Eh
Sum of electronic and thermal Enthalpies -1189.481388 Eh
Sum of electronic and thermal Free Energies -1189.540376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5027 1.8381 -0.5835 4.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1783 -99.5552 -109.3637 3.1513 1.0012 -0.3029

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