GENERAL INFO

Title: 000177852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 F 3 N 1 O 3
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: -1234.74012828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6337 0.1045 -0.7232 2.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0026 -143.3745 -143.7083 -24.4282 -14.4803 -3.6960

JOB |

Energies

Energy Value Units
SCF Done: -1234.74015490 Eh
Zero-point correction 0.276173 Eh
Thermal correction to Energy 0.297975 Eh
Thermal correction to Enthalpy 0.298919 Eh
Thermal correction to Gibbs Free Energy 0.223219 Eh
Sum of electronic and zero-point Energies -1234.463982 Eh
Sum of electronic and thermal Energies -1234.442180 Eh
Sum of electronic and thermal Enthalpies -1234.441236 Eh
Sum of electronic and thermal Free Energies -1234.516935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5342 0.5431 0.8650 2.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9892 -138.7288 -139.9668 32.8294 4.1282 0.4654

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