GENERAL INFO

Title: 000200855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 F 1 N 1 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: -656.546858957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2297 -1.2286 -0.0497 3.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9896 -81.9375 -80.8226 -4.6662 2.7848 4.9224

JOB |

Energies

Energy Value Units
SCF Done: -656.546856290 Eh
Zero-point correction 0.228386 Eh
Thermal correction to Energy 0.241515 Eh
Thermal correction to Enthalpy 0.242459 Eh
Thermal correction to Gibbs Free Energy 0.188142 Eh
Sum of electronic and zero-point Energies -656.318471 Eh
Sum of electronic and thermal Energies -656.305341 Eh
Sum of electronic and thermal Enthalpies -656.304397 Eh
Sum of electronic and thermal Free Energies -656.358714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2622 -0.9045 -0.6967 3.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6157 -76.9202 -85.9855 2.1252 5.2526 -1.8127

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