GENERAL INFO

Title: 000291690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F3N3
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: -924.773719513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7886 4.4955 -0.0002 6.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0522 -94.3853 -105.8328 -7.1341 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -924.773718428 Eh
Zero-point correction 0.179279 Eh
Thermal correction to Energy 0.192943 Eh
Thermal correction to Enthalpy 0.193887 Eh
Thermal correction to Gibbs Free Energy 0.138402 Eh
Sum of electronic and zero-point Energies -924.594439 Eh
Sum of electronic and thermal Energies -924.580775 Eh
Sum of electronic and thermal Enthalpies -924.579831 Eh
Sum of electronic and thermal Free Energies -924.635317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8606 4.4175 -0.0002 6.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9843 -93.7553 -105.8327 -6.3259 0.0002 -0.0003

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