GENERAL INFO

Title: 000211545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24F3N3O
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: -1466.14964041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7180 2.8596 2.3980 4.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7230 -151.9252 -181.8643 -0.6809 7.0023 7.4499

JOB |

Energies

Energy Value Units
SCF Done: -1466.14960127 Eh
Zero-point correction 0.432824 Eh
Thermal correction to Energy 0.459468 Eh
Thermal correction to Enthalpy 0.460412 Eh
Thermal correction to Gibbs Free Energy 0.370260 Eh
Sum of electronic and zero-point Energies -1465.716777 Eh
Sum of electronic and thermal Energies -1465.690133 Eh
Sum of electronic and thermal Enthalpies -1465.689189 Eh
Sum of electronic and thermal Free Energies -1465.779341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4355 4.0567 -2.1603 4.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7350 -167.2169 -181.6756 -23.2702 8.6765 -1.7946

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