GENERAL INFO

Title: 000210944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24F3N3O2
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: -1427.13611344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9088 2.4785 -1.9364 5.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2134 -190.2011 -171.3622 -8.3255 16.1059 -8.5159

JOB |

Energies

Energy Value Units
SCF Done: -1427.13614109 Eh
Zero-point correction 0.418710 Eh
Thermal correction to Energy 0.446098 Eh
Thermal correction to Enthalpy 0.447042 Eh
Thermal correction to Gibbs Free Energy 0.356925 Eh
Sum of electronic and zero-point Energies -1426.717431 Eh
Sum of electronic and thermal Energies -1426.690043 Eh
Sum of electronic and thermal Enthalpies -1426.689099 Eh
Sum of electronic and thermal Free Energies -1426.779216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8482 -2.4331 2.1089 5.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5457 -191.7525 -170.9511 8.3304 -16.9430 -7.0607

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