GENERAL INFO

Title: 000265079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14F3N3O8
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: -1719.77239928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1381 -5.3533 3.8801 6.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.0981 -189.7509 -178.7506 -17.4069 26.6056 -1.4718

JOB |

Energies

Energy Value Units
SCF Done: -1719.77238834 Eh
Zero-point correction 0.308412 Eh
Thermal correction to Energy 0.336258 Eh
Thermal correction to Enthalpy 0.337202 Eh
Thermal correction to Gibbs Free Energy 0.244448 Eh
Sum of electronic and zero-point Energies -1719.463976 Eh
Sum of electronic and thermal Energies -1719.436130 Eh
Sum of electronic and thermal Enthalpies -1719.435186 Eh
Sum of electronic and thermal Free Energies -1719.527941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2122 -4.7260 -3.9538 6.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.3826 -189.9777 -172.8635 5.6903 14.5044 3.3478

Report data Creative Commons License
This HTML file Creative Commons License