GENERAL INFO

Title: 000294981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16F3NO3
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: -1159.84730554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0517 -2.0259 0.4783 2.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6046 -131.8649 -133.7069 -7.8565 5.2440 2.2053

JOB |

Energies

Energy Value Units
SCF Done: -1159.84723172 Eh
Zero-point correction 0.289857 Eh
Thermal correction to Energy 0.310159 Eh
Thermal correction to Enthalpy 0.311103 Eh
Thermal correction to Gibbs Free Energy 0.235877 Eh
Sum of electronic and zero-point Energies -1159.557375 Eh
Sum of electronic and thermal Energies -1159.537073 Eh
Sum of electronic and thermal Enthalpies -1159.536129 Eh
Sum of electronic and thermal Free Energies -1159.611355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2329 1.4577 1.4682 2.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6621 -133.3227 -131.4801 10.9631 -0.7408 -2.3253

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