GENERAL INFO

Title: 000214909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23F3N4O
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: -1406.04082682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6299 -1.3678 -0.4689 7.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4424 -147.1435 -171.9946 -6.5122 -0.8776 3.5350

JOB |

Energies

Energy Value Units
SCF Done: -1406.04070349 Eh
Zero-point correction 0.409897 Eh
Thermal correction to Energy 0.435092 Eh
Thermal correction to Enthalpy 0.436036 Eh
Thermal correction to Gibbs Free Energy 0.350676 Eh
Sum of electronic and zero-point Energies -1405.630807 Eh
Sum of electronic and thermal Energies -1405.605611 Eh
Sum of electronic and thermal Enthalpies -1405.604667 Eh
Sum of electronic and thermal Free Energies -1405.690028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6000 1.5805 0.2131 7.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0113 -146.8569 -172.5077 7.2554 0.1108 0.0050

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