GENERAL INFO

Title: 000098051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 F 3 N 2 O 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: -910.219427883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0271 2.4102 -0.8616 4.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6876 -89.6578 -100.4432 -8.6916 18.2831 4.4856

JOB |

Energies

Energy Value Units
SCF Done: -910.219377839 Eh
Zero-point correction 0.228191 Eh
Thermal correction to Energy 0.244453 Eh
Thermal correction to Enthalpy 0.245397 Eh
Thermal correction to Gibbs Free Energy 0.182820 Eh
Sum of electronic and zero-point Energies -909.991187 Eh
Sum of electronic and thermal Energies -909.974925 Eh
Sum of electronic and thermal Enthalpies -909.973980 Eh
Sum of electronic and thermal Free Energies -910.036558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8794 0.9113 2.6239 4.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9174 -90.5525 -93.1644 -7.0736 -16.5856 -3.2806

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