GENERAL INFO

Title: 000067765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 3 N 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: -584.682717947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3971 -0.0015 0.0000 2.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1475 -57.0188 -57.6332 -0.0027 -0.0020 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -584.682717943 Eh
Zero-point correction 0.090379 Eh
Thermal correction to Energy 0.099012 Eh
Thermal correction to Enthalpy 0.099956 Eh
Thermal correction to Gibbs Free Energy 0.057129 Eh
Sum of electronic and zero-point Energies -584.592339 Eh
Sum of electronic and thermal Energies -584.583706 Eh
Sum of electronic and thermal Enthalpies -584.582762 Eh
Sum of electronic and thermal Free Energies -584.625589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3971 -0.0001 0.0001 2.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3464 -57.0188 -57.6332 0.0009 -0.0019 0.0013

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