GENERAL INFO

Title: 000282970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5F2N
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: -599.681341212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5461 3.3622 0.0000 3.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4365 -68.3567 -69.4921 -8.3144 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -599.681338467 Eh
Zero-point correction 0.116311 Eh
Thermal correction to Energy 0.124986 Eh
Thermal correction to Enthalpy 0.125930 Eh
Thermal correction to Gibbs Free Energy 0.082378 Eh
Sum of electronic and zero-point Energies -599.565027 Eh
Sum of electronic and thermal Energies -599.556352 Eh
Sum of electronic and thermal Enthalpies -599.555408 Eh
Sum of electronic and thermal Free Energies -599.598960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5286 -3.3702 0.0000 3.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3287 -68.1450 -69.4921 -8.5872 -0.0001 -0.0002

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