GENERAL INFO

Title: 000190851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 F 2 N 1 O 3
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: -1369.82970404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5474 -0.9648 1.0490 3.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2011 -194.3204 -152.3538 4.7669 0.0302 -0.7075

JOB |

Energies

Energy Value Units
SCF Done: -1369.82974461 Eh
Zero-point correction 0.432304 Eh
Thermal correction to Energy 0.459119 Eh
Thermal correction to Enthalpy 0.460063 Eh
Thermal correction to Gibbs Free Energy 0.371719 Eh
Sum of electronic and zero-point Energies -1369.397441 Eh
Sum of electronic and thermal Energies -1369.370626 Eh
Sum of electronic and thermal Enthalpies -1369.369681 Eh
Sum of electronic and thermal Free Energies -1369.458026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4212 -1.1756 1.2345 3.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0179 -188.5301 -156.0536 8.1071 -3.5345 11.5362

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