GENERAL INFO

Title: 000242738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11F2NO2
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: -791.650681177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9026 2.1557 -0.3087 2.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7129 -95.1640 -87.4336 -6.4615 -0.6744 0.7667

JOB |

Energies

Energy Value Units
SCF Done: -791.650659628 Eh
Zero-point correction 0.195397 Eh
Thermal correction to Energy 0.210192 Eh
Thermal correction to Enthalpy 0.211137 Eh
Thermal correction to Gibbs Free Energy 0.152256 Eh
Sum of electronic and zero-point Energies -791.455263 Eh
Sum of electronic and thermal Energies -791.440467 Eh
Sum of electronic and thermal Enthalpies -791.439523 Eh
Sum of electronic and thermal Free Energies -791.498403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9215 2.1466 0.2488 2.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1383 -95.1242 -87.5030 6.7694 0.7863 -0.7234

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