GENERAL INFO

Title: 000292615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19FN2O7
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: -1621.82962560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2386 -1.0611 -3.0157 7.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6254 -167.9259 -198.5974 2.1365 -14.2959 -5.1907

JOB |

Energies

Energy Value Units
SCF Done: -1621.82963595 Eh
Zero-point correction 0.385160 Eh
Thermal correction to Energy 0.413786 Eh
Thermal correction to Enthalpy 0.414730 Eh
Thermal correction to Gibbs Free Energy 0.320094 Eh
Sum of electronic and zero-point Energies -1621.444476 Eh
Sum of electronic and thermal Energies -1621.415850 Eh
Sum of electronic and thermal Enthalpies -1621.414906 Eh
Sum of electronic and thermal Free Energies -1621.509542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6949 4.6501 -2.9277 7.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6724 -176.7596 -196.8459 13.3502 16.6516 0.6275

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