GENERAL INFO

Title: 000129228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 F 2 N 4 O 1
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: -878.725267915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5007 0.1901 0.3490 4.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0258 -109.8504 -91.7130 -12.2624 -3.4832 -2.3266

JOB |

Energies

Energy Value Units
SCF Done: -878.725232242 Eh
Zero-point correction 0.174606 Eh
Thermal correction to Energy 0.189105 Eh
Thermal correction to Enthalpy 0.190049 Eh
Thermal correction to Gibbs Free Energy 0.130761 Eh
Sum of electronic and zero-point Energies -878.550626 Eh
Sum of electronic and thermal Energies -878.536128 Eh
Sum of electronic and thermal Enthalpies -878.535183 Eh
Sum of electronic and thermal Free Energies -878.594471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4918 0.2803 -0.3972 4.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9104 -109.8967 -91.3554 12.9185 -1.9885 -0.5027

Report data Creative Commons License
This HTML file Creative Commons License