GENERAL INFO

Title: 000264984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22F3NO
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: -1317.50881983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3419 -0.4566 -0.9872 4.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5207 -148.7679 -153.6871 -7.9013 -5.1292 -1.1977

JOB |

Energies

Energy Value Units
SCF Done: -1317.50874626 Eh
Zero-point correction 0.390597 Eh
Thermal correction to Energy 0.415629 Eh
Thermal correction to Enthalpy 0.416573 Eh
Thermal correction to Gibbs Free Energy 0.335109 Eh
Sum of electronic and zero-point Energies -1317.118150 Eh
Sum of electronic and thermal Energies -1317.093118 Eh
Sum of electronic and thermal Enthalpies -1317.092174 Eh
Sum of electronic and thermal Free Energies -1317.173638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2864 0.8793 -0.9425 4.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9784 -150.5872 -153.5113 -11.0489 4.3335 2.1058

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