GENERAL INFO

Title: 000100874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 5 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: -880.354671940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3792 -0.7617 0.4333 4.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5550 -78.0581 -74.3404 0.7434 -0.5367 -3.0039

JOB |

Energies

Energy Value Units
SCF Done: -880.354676045 Eh
Zero-point correction 0.106402 Eh
Thermal correction to Energy 0.120025 Eh
Thermal correction to Enthalpy 0.120970 Eh
Thermal correction to Gibbs Free Energy 0.062875 Eh
Sum of electronic and zero-point Energies -880.248274 Eh
Sum of electronic and thermal Energies -880.234651 Eh
Sum of electronic and thermal Enthalpies -880.233707 Eh
Sum of electronic and thermal Free Energies -880.291801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3876 -0.8105 -0.1941 4.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3027 -78.0038 -74.3548 -0.5420 -1.0014 3.1049

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