GENERAL INFO

Title: 000015725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 F 3 N 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: -794.601475267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0250 3.2413 -0.0035 5.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5297 -79.7447 -89.6767 4.3643 -0.0040 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -794.601475921 Eh
Zero-point correction 0.173494 Eh
Thermal correction to Energy 0.185980 Eh
Thermal correction to Enthalpy 0.186924 Eh
Thermal correction to Gibbs Free Energy 0.134945 Eh
Sum of electronic and zero-point Energies -794.427982 Eh
Sum of electronic and thermal Energies -794.415496 Eh
Sum of electronic and thermal Enthalpies -794.414552 Eh
Sum of electronic and thermal Free Energies -794.466531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0095 -3.2653 0.0002 5.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6802 -79.9155 -89.6767 -4.2322 0.0022 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License