GENERAL INFO

Title: 000194288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 F 6 N 4 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: -1740.92539559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6305 0.6125 3.2923 5.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0427 -171.0691 -211.5262 -11.1000 21.4217 -4.2681

JOB |

Energies

Energy Value Units
SCF Done: -1740.92529878 Eh
Zero-point correction 0.395289 Eh
Thermal correction to Energy 0.426983 Eh
Thermal correction to Enthalpy 0.427927 Eh
Thermal correction to Gibbs Free Energy 0.326797 Eh
Sum of electronic and zero-point Energies -1740.530010 Eh
Sum of electronic and thermal Energies -1740.498316 Eh
Sum of electronic and thermal Enthalpies -1740.497372 Eh
Sum of electronic and thermal Free Energies -1740.598501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1008 2.3773 -0.9929 5.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9280 -188.6065 -192.9467 23.8509 -11.9102 3.5739

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