GENERAL INFO

Title: 000213945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9F3N6
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: -1127.46956950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8123 2.3728 -0.0556 8.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3298 -114.0624 -129.7493 -6.0604 -0.7128 3.8699

JOB |

Energies

Energy Value Units
SCF Done: -1127.46956809 Eh
Zero-point correction 0.212927 Eh
Thermal correction to Energy 0.230447 Eh
Thermal correction to Enthalpy 0.231391 Eh
Thermal correction to Gibbs Free Energy 0.164474 Eh
Sum of electronic and zero-point Energies -1127.256641 Eh
Sum of electronic and thermal Energies -1127.239121 Eh
Sum of electronic and thermal Enthalpies -1127.238177 Eh
Sum of electronic and thermal Free Energies -1127.305094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0244 -1.5081 -0.0347 8.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3515 -111.8527 -130.4925 -5.7524 -0.1156 -0.0613

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