GENERAL INFO

Title: 000198063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 F 3 N 3
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: -885.513650306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0804 4.3796 -0.0017 7.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7859 -95.9058 -99.8870 -3.1353 0.0042 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -885.513642222 Eh
Zero-point correction 0.152272 Eh
Thermal correction to Energy 0.164905 Eh
Thermal correction to Enthalpy 0.165849 Eh
Thermal correction to Gibbs Free Energy 0.112029 Eh
Sum of electronic and zero-point Energies -885.361371 Eh
Sum of electronic and thermal Energies -885.348737 Eh
Sum of electronic and thermal Enthalpies -885.347793 Eh
Sum of electronic and thermal Free Energies -885.401614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0398 -4.4354 0.0000 7.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6874 -96.2751 -99.8869 2.5595 0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License