GENERAL INFO

Title: 000274289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10F3NO3
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: -1156.25150518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0970 -0.6007 -0.2127 1.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5571 -130.5187 -119.0225 15.1977 1.5420 -6.1212

JOB |

Energies

Energy Value Units
SCF Done: -1156.25143977 Eh
Zero-point correction 0.221067 Eh
Thermal correction to Energy 0.240136 Eh
Thermal correction to Enthalpy 0.241081 Eh
Thermal correction to Gibbs Free Energy 0.170003 Eh
Sum of electronic and zero-point Energies -1156.030373 Eh
Sum of electronic and thermal Energies -1156.011303 Eh
Sum of electronic and thermal Enthalpies -1156.010359 Eh
Sum of electronic and thermal Free Energies -1156.081436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0783 0.5516 0.3798 1.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0499 -121.0463 -126.9686 -14.5817 -6.9627 -8.5691

Report data Creative Commons License
This HTML file Creative Commons License