GENERAL INFO

Title: 000055951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 3 N 2 O 2
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: -866.370782543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4507 3.2782 -0.0013 3.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2280 -78.6168 -87.9594 3.2014 -0.0067 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -866.370783547 Eh
Zero-point correction 0.125226 Eh
Thermal correction to Energy 0.136606 Eh
Thermal correction to Enthalpy 0.137550 Eh
Thermal correction to Gibbs Free Energy 0.087793 Eh
Sum of electronic and zero-point Energies -866.245558 Eh
Sum of electronic and thermal Energies -866.234178 Eh
Sum of electronic and thermal Enthalpies -866.233234 Eh
Sum of electronic and thermal Free Energies -866.282990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5030 -3.2706 0.0007 3.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1901 -78.6076 -87.9594 -2.4993 0.0019 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License