GENERAL INFO

Title: 000009583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 F 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: -790.445001684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2102 -0.5987 0.0000 3.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1545 -48.1827 -55.0272 -1.3847 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -790.445026768 Eh
Zero-point correction 0.080876 Eh
Thermal correction to Energy 0.087407 Eh
Thermal correction to Enthalpy 0.088351 Eh
Thermal correction to Gibbs Free Energy 0.049586 Eh
Sum of electronic and zero-point Energies -790.364151 Eh
Sum of electronic and thermal Energies -790.357620 Eh
Sum of electronic and thermal Enthalpies -790.356676 Eh
Sum of electronic and thermal Free Energies -790.395441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9404 -1.4209 0.0000 3.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9666 -49.2125 -55.0271 1.5224 0.0001 0.0000

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