GENERAL INFO

Title: 000284250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4F3N3O3
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: -919.557474619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2541 1.2912 0.0100 2.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7006 -85.6449 -84.3783 -4.6115 -0.0241 -0.0185

JOB |

Energies

Energy Value Units
SCF Done: -919.557465072 Eh
Zero-point correction 0.114555 Eh
Thermal correction to Energy 0.127529 Eh
Thermal correction to Enthalpy 0.128473 Eh
Thermal correction to Gibbs Free Energy 0.073133 Eh
Sum of electronic and zero-point Energies -919.442910 Eh
Sum of electronic and thermal Energies -919.429936 Eh
Sum of electronic and thermal Enthalpies -919.428992 Eh
Sum of electronic and thermal Free Energies -919.484333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2828 -1.2397 0.0091 2.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8499 -85.8285 -84.3779 -5.2672 0.0233 0.0185

Report data Creative Commons License
This HTML file Creative Commons License