GENERAL INFO

Title: 000249361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6F3N5
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: -842.675494268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4412 -3.3289 0.0003 6.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6187 -68.3629 -87.0940 -7.5477 -0.0007 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -842.675495560 Eh
Zero-point correction 0.139514 Eh
Thermal correction to Energy 0.151692 Eh
Thermal correction to Enthalpy 0.152636 Eh
Thermal correction to Gibbs Free Energy 0.099519 Eh
Sum of electronic and zero-point Energies -842.535981 Eh
Sum of electronic and thermal Energies -842.523804 Eh
Sum of electronic and thermal Enthalpies -842.522859 Eh
Sum of electronic and thermal Free Energies -842.575977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3784 3.4295 -0.0031 6.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7676 -68.5803 -87.0942 7.0292 0.0076 0.0027

Report data Creative Commons License
This HTML file Creative Commons License