GENERAL INFO

Title: 000211746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11F3N2
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: -948.013865047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2844 1.8300 -1.4857 4.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2458 -110.0191 -101.3223 13.6780 8.4311 -0.6538

JOB |

Energies

Energy Value Units
SCF Done: -948.013829157 Eh
Zero-point correction 0.219363 Eh
Thermal correction to Energy 0.235852 Eh
Thermal correction to Enthalpy 0.236796 Eh
Thermal correction to Gibbs Free Energy 0.172106 Eh
Sum of electronic and zero-point Energies -947.794466 Eh
Sum of electronic and thermal Energies -947.777977 Eh
Sum of electronic and thermal Enthalpies -947.777033 Eh
Sum of electronic and thermal Free Energies -947.841724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2263 0.5058 -2.4076 4.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4945 -106.9739 -104.4000 15.4788 -1.7429 4.2810

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