GENERAL INFO

Title: 000068763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 F 3 N 2 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: -1413.38971268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2851 2.0692 -1.3549 5.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5245 -174.4811 -169.7030 -7.7531 -24.0308 -11.4448

JOB |

Energies

Energy Value Units
SCF Done: -1413.38968074 Eh
Zero-point correction 0.474008 Eh
Thermal correction to Energy 0.502799 Eh
Thermal correction to Enthalpy 0.503743 Eh
Thermal correction to Gibbs Free Energy 0.409887 Eh
Sum of electronic and zero-point Energies -1412.915673 Eh
Sum of electronic and thermal Energies -1412.886882 Eh
Sum of electronic and thermal Enthalpies -1412.885938 Eh
Sum of electronic and thermal Free Energies -1412.979794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3285 -1.5466 -1.8074 5.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3363 -181.1051 -161.2232 -15.1051 18.0305 6.3977

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