GENERAL INFO

Title: 000215899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9FN6
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: -889.880571143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4008 0.7884 -0.1293 6.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7242 -93.8848 -112.2857 7.6353 -1.8190 -3.7889

JOB |

Energies

Energy Value Units
SCF Done: -889.880581781 Eh
Zero-point correction 0.201419 Eh
Thermal correction to Energy 0.215882 Eh
Thermal correction to Enthalpy 0.216826 Eh
Thermal correction to Gibbs Free Energy 0.158645 Eh
Sum of electronic and zero-point Energies -889.679163 Eh
Sum of electronic and thermal Energies -889.664700 Eh
Sum of electronic and thermal Enthalpies -889.663756 Eh
Sum of electronic and thermal Free Energies -889.721937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4363 -0.4286 -0.0012 6.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3473 -94.1126 -113.0329 -8.2775 -0.0176 -0.0297

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