GENERAL INFO

Title: 000217345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20F3NO
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: -1240.24978991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0359 -3.4228 -0.3718 6.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9546 -142.5355 -152.4087 -8.8405 -0.7882 1.8057

JOB |

Energies

Energy Value Units
SCF Done: -1240.24968613 Eh
Zero-point correction 0.362104 Eh
Thermal correction to Energy 0.383567 Eh
Thermal correction to Enthalpy 0.384511 Eh
Thermal correction to Gibbs Free Energy 0.310980 Eh
Sum of electronic and zero-point Energies -1239.887582 Eh
Sum of electronic and thermal Energies -1239.866119 Eh
Sum of electronic and thermal Enthalpies -1239.865175 Eh
Sum of electronic and thermal Free Energies -1239.938706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9920 3.5006 0.2296 6.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6055 -141.5256 -152.7354 -8.3395 -0.6179 -0.9824

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