GENERAL INFO

Title: 000166559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1571.06214143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1602 -6.1651 6.9930 9.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3826 -208.1686 -190.2876 -1.4797 -31.1326 3.8106

JOB |

Energies

Energy Value Units
SCF Done: -1571.06210065 Eh
Zero-point correction 0.436407 Eh
Thermal correction to Energy 0.468161 Eh
Thermal correction to Enthalpy 0.469105 Eh
Thermal correction to Gibbs Free Energy 0.369112 Eh
Sum of electronic and zero-point Energies -1570.625694 Eh
Sum of electronic and thermal Energies -1570.593939 Eh
Sum of electronic and thermal Enthalpies -1570.592995 Eh
Sum of electronic and thermal Free Energies -1570.692988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0696 -8.4903 4.4159 9.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9768 -206.9535 -192.8204 -5.0124 -27.7722 3.3562

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