GENERAL INFO

Title: 000063156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 F 3 N 2 O 2
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: -1251.72473131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7836 1.0073 2.4376 2.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0668 -147.0958 -141.8165 18.5814 0.5665 2.2781

JOB |

Energies

Energy Value Units
SCF Done: -1251.72477644 Eh
Zero-point correction 0.271180 Eh
Thermal correction to Energy 0.292850 Eh
Thermal correction to Enthalpy 0.293795 Eh
Thermal correction to Gibbs Free Energy 0.217843 Eh
Sum of electronic and zero-point Energies -1251.453596 Eh
Sum of electronic and thermal Energies -1251.431926 Eh
Sum of electronic and thermal Enthalpies -1251.430982 Eh
Sum of electronic and thermal Free Energies -1251.506933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8955 1.0171 2.3956 2.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5954 -143.0159 -142.1822 19.6748 -0.6683 2.5955

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