GENERAL INFO

Title: 000210141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 F 3 N 1 O 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: -1161.69340484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3675 -2.3954 2.0630 4.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3719 -155.1584 -129.6016 -21.4980 -0.5649 -14.0241

JOB |

Energies

Energy Value Units
SCF Done: -1161.69340997 Eh
Zero-point correction 0.300927 Eh
Thermal correction to Energy 0.322527 Eh
Thermal correction to Enthalpy 0.323471 Eh
Thermal correction to Gibbs Free Energy 0.245422 Eh
Sum of electronic and zero-point Energies -1161.392483 Eh
Sum of electronic and thermal Energies -1161.370883 Eh
Sum of electronic and thermal Enthalpies -1161.369939 Eh
Sum of electronic and thermal Free Energies -1161.447988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7028 1.4917 -2.3226 4.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5552 -139.0717 -130.7766 26.5642 6.4776 -11.2096

Report data Creative Commons License
This HTML file Creative Commons License