GENERAL INFO

Title: 000136199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69822
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: -584.675819179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0501 2.1763 0.0037 5.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9174 -53.7047 -58.9886 0.5877 -0.0054 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -584.675821872 Eh
Zero-point correction 0.090087 Eh
Thermal correction to Energy 0.098199 Eh
Thermal correction to Enthalpy 0.099143 Eh
Thermal correction to Gibbs Free Energy 0.056112 Eh
Sum of electronic and zero-point Energies -584.585735 Eh
Sum of electronic and thermal Energies -584.577623 Eh
Sum of electronic and thermal Enthalpies -584.576679 Eh
Sum of electronic and thermal Free Energies -584.619709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0640 2.1436 -0.0009 5.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5847 -53.7392 -58.9886 -0.3719 0.0024 0.0000

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