GENERAL INFO

Title: 000064280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -820.179796911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7406 -2.0489 0.0150 5.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7932 -94.5290 -93.4368 -3.9214 0.0409 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -820.179842263 Eh
Zero-point correction 0.261515 Eh
Thermal correction to Energy 0.273388 Eh
Thermal correction to Enthalpy 0.274332 Eh
Thermal correction to Gibbs Free Energy 0.223813 Eh
Sum of electronic and zero-point Energies -819.918327 Eh
Sum of electronic and thermal Energies -819.906455 Eh
Sum of electronic and thermal Enthalpies -819.905510 Eh
Sum of electronic and thermal Free Energies -819.956029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8095 1.8812 -0.0048 5.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2003 -94.2133 -93.4364 3.2080 -0.0152 0.0020

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