GENERAL INFO

Title: 000014418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 F 1 N 2 O 1
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: -1062.68500807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5441 0.3964 2.5635 3.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3853 -149.7886 -144.4499 0.1937 3.1620 -2.5653

JOB |

Energies

Energy Value Units
SCF Done: -1062.68501616 Eh
Zero-point correction 0.454678 Eh
Thermal correction to Energy 0.477696 Eh
Thermal correction to Enthalpy 0.478640 Eh
Thermal correction to Gibbs Free Energy 0.399764 Eh
Sum of electronic and zero-point Energies -1062.230338 Eh
Sum of electronic and thermal Energies -1062.207321 Eh
Sum of electronic and thermal Enthalpies -1062.206376 Eh
Sum of electronic and thermal Free Energies -1062.285252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5318 0.4870 2.5600 3.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4182 -149.9375 -144.3530 0.1237 2.6033 -2.4349

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