GENERAL INFO

Title: 000261749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6F3NO
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: -927.431667603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8461 3.5556 0.0015 6.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9990 -109.3296 -102.6460 -0.5766 -0.0073 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -927.431670201 Eh
Zero-point correction 0.157885 Eh
Thermal correction to Energy 0.172017 Eh
Thermal correction to Enthalpy 0.172961 Eh
Thermal correction to Gibbs Free Energy 0.117313 Eh
Sum of electronic and zero-point Energies -927.273785 Eh
Sum of electronic and thermal Energies -927.259654 Eh
Sum of electronic and thermal Enthalpies -927.258709 Eh
Sum of electronic and thermal Free Energies -927.314357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8358 3.5696 0.0015 6.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4324 -109.3394 -102.6460 -0.5022 -0.0065 -0.0031

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