GENERAL INFO

Title: 000027612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 F 1 N 1 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: -1007.41438188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9249 -0.3736 1.8152 2.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8310 -146.0087 -135.9274 1.3736 0.2302 3.7978

JOB |

Energies

Energy Value Units
SCF Done: -1007.41430906 Eh
Zero-point correction 0.436322 Eh
Thermal correction to Energy 0.457896 Eh
Thermal correction to Enthalpy 0.458840 Eh
Thermal correction to Gibbs Free Energy 0.385620 Eh
Sum of electronic and zero-point Energies -1006.977987 Eh
Sum of electronic and thermal Energies -1006.956413 Eh
Sum of electronic and thermal Enthalpies -1006.955469 Eh
Sum of electronic and thermal Free Energies -1007.028689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9458 -0.6291 -1.7197 2.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2500 -146.7126 -135.0967 -1.2693 0.2650 -2.5608

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