GENERAL INFO

Title: 000021757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 F 4 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: -683.820442463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9178 -3.9928 0.0003 5.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1111 -58.0956 -61.1625 8.1073 -0.0016 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -683.820435290 Eh
Zero-point correction 0.082213 Eh
Thermal correction to Energy 0.091889 Eh
Thermal correction to Enthalpy 0.092833 Eh
Thermal correction to Gibbs Free Energy 0.047578 Eh
Sum of electronic and zero-point Energies -683.738222 Eh
Sum of electronic and thermal Energies -683.728546 Eh
Sum of electronic and thermal Enthalpies -683.727602 Eh
Sum of electronic and thermal Free Energies -683.772857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0575 -3.8509 0.0003 5.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5805 -58.5355 -61.1624 8.2087 -0.0015 -0.0017

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