GENERAL INFO

Title: 000052724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 F 3 N 1 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: -1392.70223283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1736 0.8407 4.6211 6.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1881 -168.8393 -173.2814 12.9013 -1.1490 7.4933

JOB |

Energies

Energy Value Units
SCF Done: -1392.70212021 Eh
Zero-point correction 0.396553 Eh
Thermal correction to Energy 0.422406 Eh
Thermal correction to Enthalpy 0.423350 Eh
Thermal correction to Gibbs Free Energy 0.337775 Eh
Sum of electronic and zero-point Energies -1392.305567 Eh
Sum of electronic and thermal Energies -1392.279714 Eh
Sum of electronic and thermal Enthalpies -1392.278770 Eh
Sum of electronic and thermal Free Energies -1392.364345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8405 -2.0070 -4.5499 6.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7182 -170.8516 -173.5881 -6.2039 0.9777 7.7647

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