GENERAL INFO

Title: 000038517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 F 1 N 1 O 2
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: -1196.72272108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0631 0.5020 -4.0996 4.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6902 -154.9699 -154.8370 -18.6261 -3.4189 -1.7467

JOB |

Energies

Energy Value Units
SCF Done: -1196.72271976 Eh
Zero-point correction 0.458534 Eh
Thermal correction to Energy 0.484519 Eh
Thermal correction to Enthalpy 0.485463 Eh
Thermal correction to Gibbs Free Energy 0.398478 Eh
Sum of electronic and zero-point Energies -1196.264186 Eh
Sum of electronic and thermal Energies -1196.238201 Eh
Sum of electronic and thermal Enthalpies -1196.237257 Eh
Sum of electronic and thermal Free Energies -1196.324242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0314 0.5337 -4.1037 4.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1124 -154.6740 -155.3738 -18.4152 -3.8721 -1.5078

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