GENERAL INFO

Title: 000033353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 F 3 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: -1655.11825919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1764 -5.7868 -1.3484 6.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2018 -201.6242 -170.6816 10.5539 7.0083 -10.9476

JOB |

Energies

Energy Value Units
SCF Done: -1655.11816213 Eh
Zero-point correction 0.403969 Eh
Thermal correction to Energy 0.436224 Eh
Thermal correction to Enthalpy 0.437168 Eh
Thermal correction to Gibbs Free Energy 0.336781 Eh
Sum of electronic and zero-point Energies -1654.714193 Eh
Sum of electronic and thermal Energies -1654.681938 Eh
Sum of electronic and thermal Enthalpies -1654.680994 Eh
Sum of electronic and thermal Free Energies -1654.781381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8605 -5.7422 2.0610 6.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9112 -199.3601 -174.2634 -8.5220 8.2911 14.7315

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