GENERAL INFO

Title: 000207919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 F 3 N 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: -665.551883342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2465 1.5920 1.5338 4.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7508 -71.9367 -69.8428 2.2059 0.1592 0.3696

JOB |

Energies

Energy Value Units
SCF Done: -665.551921942 Eh
Zero-point correction 0.191171 Eh
Thermal correction to Energy 0.201995 Eh
Thermal correction to Enthalpy 0.202939 Eh
Thermal correction to Gibbs Free Energy 0.154250 Eh
Sum of electronic and zero-point Energies -665.360751 Eh
Sum of electronic and thermal Energies -665.349927 Eh
Sum of electronic and thermal Enthalpies -665.348983 Eh
Sum of electronic and thermal Free Energies -665.397672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3652 1.4463 -1.3308 4.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8041 -71.7185 -69.8083 -1.8246 -0.1951 -0.4899

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