GENERAL INFO

Title: 000017606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 F 1 N 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: -592.601945874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6966 0.4241 0.4345 6.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9912 -81.5999 -76.0696 1.7801 2.1305 -1.8648

JOB |

Energies

Energy Value Units
SCF Done: -592.602001572 Eh
Zero-point correction 0.120358 Eh
Thermal correction to Energy 0.131383 Eh
Thermal correction to Enthalpy 0.132327 Eh
Thermal correction to Gibbs Free Energy 0.082437 Eh
Sum of electronic and zero-point Energies -592.481643 Eh
Sum of electronic and thermal Energies -592.470619 Eh
Sum of electronic and thermal Enthalpies -592.469675 Eh
Sum of electronic and thermal Free Energies -592.519565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7103 0.4360 -0.0026 6.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8698 -81.4667 -75.3688 -2.5198 -0.0216 0.0061

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