GENERAL INFO

Title: 000055934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36822
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: -794.596797885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9135 2.7870 0.7139 5.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2398 -80.3240 -89.7149 3.2251 0.5779 1.8628

JOB |

Energies

Energy Value Units
SCF Done: -794.596798344 Eh
Zero-point correction 0.174371 Eh
Thermal correction to Energy 0.186640 Eh
Thermal correction to Enthalpy 0.187585 Eh
Thermal correction to Gibbs Free Energy 0.135118 Eh
Sum of electronic and zero-point Energies -794.422427 Eh
Sum of electronic and thermal Energies -794.410158 Eh
Sum of electronic and thermal Enthalpies -794.409214 Eh
Sum of electronic and thermal Free Energies -794.461680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9319 -2.8019 -0.4976 5.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5196 -80.3219 -89.9759 -3.2694 -0.0911 0.8844

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