GENERAL INFO

Title: 000032591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 F 1 N 1 O 4
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: -1385.05309635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6269 -3.4744 -5.7582 6.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0283 -176.3331 -175.6795 2.6303 18.8758 -14.2285

JOB |

Energies

Energy Value Units
SCF Done: -1385.05302590 Eh
Zero-point correction 0.470704 Eh
Thermal correction to Energy 0.499062 Eh
Thermal correction to Enthalpy 0.500007 Eh
Thermal correction to Gibbs Free Energy 0.407868 Eh
Sum of electronic and zero-point Energies -1384.582322 Eh
Sum of electronic and thermal Energies -1384.553963 Eh
Sum of electronic and thermal Enthalpies -1384.553019 Eh
Sum of electronic and thermal Free Energies -1384.645158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8867 4.1568 5.2492 6.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0163 -179.7189 -173.9941 -3.4369 -21.5491 -11.4863

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