GENERAL INFO

Title: 000214527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27F3N2O2
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: -1412.30335994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1955 3.1555 -0.2134 10.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0633 -172.0411 -174.3350 4.3291 -12.4591 -2.5457

JOB |

Energies

Energy Value Units
SCF Done: -1412.30336499 Eh
Zero-point correction 0.449926 Eh
Thermal correction to Energy 0.478305 Eh
Thermal correction to Enthalpy 0.479249 Eh
Thermal correction to Gibbs Free Energy 0.388133 Eh
Sum of electronic and zero-point Energies -1411.853439 Eh
Sum of electronic and thermal Energies -1411.825060 Eh
Sum of electronic and thermal Enthalpies -1411.824116 Eh
Sum of electronic and thermal Free Energies -1411.915232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2799 -2.7230 -0.9252 10.6746

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9010 -170.8623 -173.6033 9.9136 1.5796 2.1856

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