GENERAL INFO

Title: 000245951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16F3NO4
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: -1310.94901370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8615 -4.1920 -0.0313 8.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2633 -159.4286 -146.3425 0.0958 4.8322 -10.0556

JOB |

Energies

Energy Value Units
SCF Done: -1310.94900788 Eh
Zero-point correction 0.300565 Eh
Thermal correction to Energy 0.324531 Eh
Thermal correction to Enthalpy 0.325476 Eh
Thermal correction to Gibbs Free Energy 0.242255 Eh
Sum of electronic and zero-point Energies -1310.648443 Eh
Sum of electronic and thermal Energies -1310.624476 Eh
Sum of electronic and thermal Enthalpies -1310.623532 Eh
Sum of electronic and thermal Free Energies -1310.706753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2067 -3.1422 -1.4672 8.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5666 -164.9233 -142.0184 -3.7773 4.8003 -2.1940

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