GENERAL INFO

Title: 000201087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 F 3 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: -1280.65312318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2575 0.8522 3.8035 5.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6135 -162.7466 -147.4394 -15.0444 -4.3301 -4.5239

JOB |

Energies

Energy Value Units
SCF Done: -1280.65299397 Eh
Zero-point correction 0.411255 Eh
Thermal correction to Energy 0.433607 Eh
Thermal correction to Enthalpy 0.434551 Eh
Thermal correction to Gibbs Free Energy 0.357766 Eh
Sum of electronic and zero-point Energies -1280.241739 Eh
Sum of electronic and thermal Energies -1280.219387 Eh
Sum of electronic and thermal Enthalpies -1280.218443 Eh
Sum of electronic and thermal Free Energies -1280.295228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1635 0.3469 3.9580 5.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8194 -162.3962 -150.1560 -13.3520 -7.0065 -7.5615

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