GENERAL INFO

Title: 000075790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 F 1 O 1
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: -865.587106008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6621 -0.9321 0.0006 2.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4839 -48.9211 -60.3278 4.7396 -0.0024 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -865.587094067 Eh
Zero-point correction 0.084216 Eh
Thermal correction to Energy 0.092033 Eh
Thermal correction to Enthalpy 0.092978 Eh
Thermal correction to Gibbs Free Energy 0.051408 Eh
Sum of electronic and zero-point Energies -865.502878 Eh
Sum of electronic and thermal Energies -865.495061 Eh
Sum of electronic and thermal Enthalpies -865.494116 Eh
Sum of electronic and thermal Free Energies -865.535686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3993 -1.4832 0.0006 2.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2764 -48.1407 -60.3276 1.2765 -0.0025 -0.0008

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