GENERAL INFO

Title: 000200426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 F 1 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: -1174.66039981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2149 -2.0275 2.5230 4.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7763 -152.1494 -137.4158 15.7783 4.1182 1.5489

JOB |

Energies

Energy Value Units
SCF Done: -1174.66053332 Eh
Zero-point correction 0.441425 Eh
Thermal correction to Energy 0.466358 Eh
Thermal correction to Enthalpy 0.467302 Eh
Thermal correction to Gibbs Free Energy 0.382516 Eh
Sum of electronic and zero-point Energies -1174.219108 Eh
Sum of electronic and thermal Energies -1174.194176 Eh
Sum of electronic and thermal Enthalpies -1174.193231 Eh
Sum of electronic and thermal Free Energies -1174.278018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2569 2.2437 2.2731 4.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9204 -152.9394 -137.7124 15.8139 -6.5421 -0.2249

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