GENERAL INFO

Title: 000012786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10546
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: -683.828609250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.5308 0.0009 2.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1174 -48.2936 -61.1448 0.0004 0.0000 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -683.828609249 Eh
Zero-point correction 0.082389 Eh
Thermal correction to Energy 0.091959 Eh
Thermal correction to Enthalpy 0.092903 Eh
Thermal correction to Gibbs Free Energy 0.047858 Eh
Sum of electronic and zero-point Energies -683.746221 Eh
Sum of electronic and thermal Energies -683.736651 Eh
Sum of electronic and thermal Enthalpies -683.735706 Eh
Sum of electronic and thermal Free Energies -683.780751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5308 0.0009 2.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1174 -48.4853 -61.1448 -0.0002 0.0000 0.0030

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