GENERAL INFO

Title: 000042988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 F 3 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: -1356.99813096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0113 -4.8020 -1.6581 5.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5309 -164.8120 -166.4005 19.6301 10.3206 -2.0380

JOB |

Energies

Energy Value Units
SCF Done: -1356.99809775 Eh
Zero-point correction 0.433537 Eh
Thermal correction to Energy 0.461469 Eh
Thermal correction to Enthalpy 0.462413 Eh
Thermal correction to Gibbs Free Energy 0.371463 Eh
Sum of electronic and zero-point Energies -1356.564560 Eh
Sum of electronic and thermal Energies -1356.536629 Eh
Sum of electronic and thermal Enthalpies -1356.535685 Eh
Sum of electronic and thermal Free Energies -1356.626635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9232 4.6140 -2.1655 5.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6990 -163.8598 -167.3541 18.5068 -11.4107 2.0829

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