GENERAL INFO

Title: 000242739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145810
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: -791.649798068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9293 0.7114 0.3055 3.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1655 -88.0288 -87.4211 0.2540 -0.6361 -0.2376

JOB |

Energies

Energy Value Units
SCF Done: -791.649787844 Eh
Zero-point correction 0.195458 Eh
Thermal correction to Energy 0.210244 Eh
Thermal correction to Enthalpy 0.211189 Eh
Thermal correction to Gibbs Free Energy 0.152581 Eh
Sum of electronic and zero-point Energies -791.454329 Eh
Sum of electronic and thermal Energies -791.439543 Eh
Sum of electronic and thermal Enthalpies -791.438599 Eh
Sum of electronic and thermal Free Energies -791.497207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9389 0.7236 0.1440 3.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6701 -88.0486 -87.5104 0.3760 -0.0427 -0.2841

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