GENERAL INFO

Title: 000287241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10F3NO2
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: -890.775962830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1816 0.5339 0.6874 6.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9940 -91.9387 -81.3090 -4.6651 -1.7362 4.3902

JOB |

Energies

Energy Value Units
SCF Done: -890.775969602 Eh
Zero-point correction 0.186837 Eh
Thermal correction to Energy 0.202273 Eh
Thermal correction to Enthalpy 0.203217 Eh
Thermal correction to Gibbs Free Energy 0.143067 Eh
Sum of electronic and zero-point Energies -890.589132 Eh
Sum of electronic and thermal Energies -890.573697 Eh
Sum of electronic and thermal Enthalpies -890.572753 Eh
Sum of electronic and thermal Free Energies -890.632903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2384 0.1970 -0.0935 6.2422

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1849 -88.3342 -85.9408 6.9321 -0.5256 -6.4920

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