GENERAL INFO

Title: 000114269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108935
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: -794.607548867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2696 3.8504 0.0831 8.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2766 -82.1883 -89.3956 5.5717 0.7069 0.2537

JOB |

Energies

Energy Value Units
SCF Done: -794.607543706 Eh
Zero-point correction 0.173574 Eh
Thermal correction to Energy 0.187168 Eh
Thermal correction to Enthalpy 0.188112 Eh
Thermal correction to Gibbs Free Energy 0.131844 Eh
Sum of electronic and zero-point Energies -794.433970 Eh
Sum of electronic and thermal Energies -794.420376 Eh
Sum of electronic and thermal Enthalpies -794.419432 Eh
Sum of electronic and thermal Free Energies -794.475699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3132 3.7668 -0.0833 8.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3423 -82.4064 -89.4105 5.6691 0.5382 0.0113

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