GENERAL INFO

Title: 000228903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11F3N2O3
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: -1097.29247175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0157 4.6511 0.0923 6.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6120 -108.7446 -118.8104 15.3555 0.8433 0.7143

JOB |

Energies

Energy Value Units
SCF Done: -1097.29241677 Eh
Zero-point correction 0.217400 Eh
Thermal correction to Energy 0.236539 Eh
Thermal correction to Enthalpy 0.237483 Eh
Thermal correction to Gibbs Free Energy 0.167302 Eh
Sum of electronic and zero-point Energies -1097.075017 Eh
Sum of electronic and thermal Energies -1097.055878 Eh
Sum of electronic and thermal Enthalpies -1097.054933 Eh
Sum of electronic and thermal Free Energies -1097.125115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3568 5.1414 0.2578 6.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1533 -114.0431 -118.4847 -12.9060 2.7507 -2.9658

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