GENERAL INFO

Title: 000052721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1396.28151617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6765 2.4770 3.0749 6.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6726 -169.4003 -174.0323 11.2410 -8.2486 0.7138

JOB |

Energies

Energy Value Units
SCF Done: -1396.28152077 Eh
Zero-point correction 0.461358 Eh
Thermal correction to Energy 0.491479 Eh
Thermal correction to Enthalpy 0.492424 Eh
Thermal correction to Gibbs Free Energy 0.393234 Eh
Sum of electronic and zero-point Energies -1395.820163 Eh
Sum of electronic and thermal Energies -1395.790041 Eh
Sum of electronic and thermal Enthalpies -1395.789097 Eh
Sum of electronic and thermal Free Energies -1395.888287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7551 -2.3319 -3.0679 6.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9258 -170.3305 -173.8467 -12.2188 7.7511 0.8985

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