GENERAL INFO

Title: 000247830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8F3NO2
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: -851.557680346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5128 1.2783 -0.0040 4.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5062 -81.9405 -89.3713 -15.8012 0.0146 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -851.557682385 Eh
Zero-point correction 0.159755 Eh
Thermal correction to Energy 0.172736 Eh
Thermal correction to Enthalpy 0.173680 Eh
Thermal correction to Gibbs Free Energy 0.119201 Eh
Sum of electronic and zero-point Energies -851.397928 Eh
Sum of electronic and thermal Energies -851.384947 Eh
Sum of electronic and thermal Enthalpies -851.384003 Eh
Sum of electronic and thermal Free Energies -851.438482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5226 1.2430 0.0013 4.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7110 -81.4720 -89.3714 -15.3861 0.0011 -0.0114

Report data Creative Commons License
This HTML file Creative Commons License