GENERAL INFO

Title: 000033354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 F 1 N 1 O 6
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: -1456.79522685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0775 3.7334 0.2416 5.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8984 -180.2649 -164.1941 -13.8952 -12.6327 -6.1028

JOB |

Energies

Energy Value Units
SCF Done: -1456.79531262 Eh
Zero-point correction 0.421268 Eh
Thermal correction to Energy 0.451746 Eh
Thermal correction to Enthalpy 0.452690 Eh
Thermal correction to Gibbs Free Energy 0.358013 Eh
Sum of electronic and zero-point Energies -1456.374044 Eh
Sum of electronic and thermal Energies -1456.343567 Eh
Sum of electronic and thermal Enthalpies -1456.342623 Eh
Sum of electronic and thermal Free Energies -1456.437300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4340 -3.2596 0.5853 5.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6608 -176.9778 -166.1456 -13.9791 14.3533 6.0104

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