GENERAL INFO

Title: 000210677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9F3N2O
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: -1021.95084011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0682 -0.0928 -6.2939 6.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4111 -114.1021 -116.8198 -6.7972 3.3607 -0.5851

JOB |

Energies

Energy Value Units
SCF Done: -1021.95081164 Eh
Zero-point correction 0.202049 Eh
Thermal correction to Energy 0.218162 Eh
Thermal correction to Enthalpy 0.219106 Eh
Thermal correction to Gibbs Free Energy 0.156032 Eh
Sum of electronic and zero-point Energies -1021.748763 Eh
Sum of electronic and thermal Energies -1021.732650 Eh
Sum of electronic and thermal Enthalpies -1021.731706 Eh
Sum of electronic and thermal Free Energies -1021.794780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1813 -6.1088 -0.9534 6.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4963 -115.1279 -116.5179 -7.8105 7.5810 1.4577

Report data Creative Commons License
This HTML file Creative Commons License