GENERAL INFO

Title: 000147977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 F 3 N 1
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: -1200.71598117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3031 3.5352 2.2248 4.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3497 -137.1702 -143.5157 -17.1414 -7.1906 -4.8946

JOB |

Energies

Energy Value Units
SCF Done: -1200.71590638 Eh
Zero-point correction 0.316994 Eh
Thermal correction to Energy 0.337619 Eh
Thermal correction to Enthalpy 0.338563 Eh
Thermal correction to Gibbs Free Energy 0.264881 Eh
Sum of electronic and zero-point Energies -1200.398913 Eh
Sum of electronic and thermal Energies -1200.378287 Eh
Sum of electronic and thermal Enthalpies -1200.377343 Eh
Sum of electronic and thermal Free Energies -1200.451026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3456 3.4563 2.3398 4.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4179 -136.7727 -143.1279 -16.4835 -7.4370 -3.8767

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