GENERAL INFO

Title: 000224869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26F3N3
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: -1201.92563567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3592 -1.6733 3.0250 9.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8273 -147.1757 -151.8694 3.0217 2.7653 -0.1027

JOB |

Energies

Energy Value Units
SCF Done: -1201.92554254 Eh
Zero-point correction 0.418425 Eh
Thermal correction to Energy 0.444761 Eh
Thermal correction to Enthalpy 0.445705 Eh
Thermal correction to Gibbs Free Energy 0.357721 Eh
Sum of electronic and zero-point Energies -1201.507118 Eh
Sum of electronic and thermal Energies -1201.480782 Eh
Sum of electronic and thermal Enthalpies -1201.479837 Eh
Sum of electronic and thermal Free Energies -1201.567821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3341 1.9197 -2.9470 9.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6135 -147.0376 -152.0145 -2.9376 -2.3435 -0.0082

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