GENERAL INFO

Title: 000261385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7FN2
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: -669.975730679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1697 0.9512 0.0001 2.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6639 -82.2769 -88.5945 -6.5679 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -669.975726802 Eh
Zero-point correction 0.158119 Eh
Thermal correction to Energy 0.168431 Eh
Thermal correction to Enthalpy 0.169375 Eh
Thermal correction to Gibbs Free Energy 0.122013 Eh
Sum of electronic and zero-point Energies -669.817608 Eh
Sum of electronic and thermal Energies -669.807296 Eh
Sum of electronic and thermal Enthalpies -669.806351 Eh
Sum of electronic and thermal Free Energies -669.853714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1760 0.9368 0.0001 2.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4801 -82.1669 -88.5945 -6.5330 -0.0001 0.0001

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