GENERAL INFO

Title: Acynonapyr_CONF499_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348718
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H26F6N2O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1865.01794520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4847 -6.2635 1.1546 6.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.6181 -175.6607 -207.6596 -23.5828 -12.1726 5.3007

JOB |

Energies

Energy Value Units
SCF Done: -1865.01794520 Eh
Zero-point correction 0.477753 Eh
Thermal correction to Energy 0.509058 Eh
Thermal correction to Enthalpy 0.510002 Eh
Thermal correction to Gibbs Free Energy 0.410475 Eh
Sum of electronic and zero-point Energies -1864.540193 Eh
Sum of electronic and thermal Energies -1864.508887 Eh
Sum of electronic and thermal Enthalpies -1864.507943 Eh
Sum of electronic and thermal Free Energies -1864.607471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4847 -6.2635 1.1546 6.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.6181 -175.6607 -207.6596 -23.5828 -12.1726 5.3007

JOB |

Energies

Energy Value Units
SCF Done: -1865.01794520 Eh

Energy Value Units
HF -1865.0179452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4847 -6.2635 1.1546 6.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.6181 -175.6607 -207.6596 -23.5828 -12.1726 5.3007

JOB |

Energies

Energy Value Units
SCF Done: -1865.01794520 Eh

Energy Value Units
HF -1865.0179452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4847 -6.2635 1.1546 6.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.6181 -175.6607 -207.6596 -23.5828 -12.1726 5.3007

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1865.13830516 Eh

Energy Value Units
HF -1865.1383052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5404 -6.0717 1.2607 6.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.0457 -175.4902 -206.5547 -23.3451 -12.2240 5.1732

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