GENERAL INFO

Title: Acynonapyr_CONF518_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348717
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: -1865.01788197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9710 -5.7900 2.9142 6.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.4009 -173.4937 -205.5580 22.4329 -1.3947 -0.5722

JOB |

Energies

Energy Value Units
SCF Done: -1865.01788197 Eh
Zero-point correction 0.477401 Eh
Thermal correction to Energy 0.508844 Eh
Thermal correction to Enthalpy 0.509788 Eh
Thermal correction to Gibbs Free Energy 0.408577 Eh
Sum of electronic and zero-point Energies -1864.540481 Eh
Sum of electronic and thermal Energies -1864.509038 Eh
Sum of electronic and thermal Enthalpies -1864.508094 Eh
Sum of electronic and thermal Free Energies -1864.609305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9710 -5.7900 2.9142 6.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.4010 -173.4937 -205.5580 22.4329 -1.3947 -0.5722

JOB |

Energies

Energy Value Units
SCF Done: -1865.01788197 Eh

Energy Value Units
HF -1865.017882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9710 -5.7900 2.9142 6.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.4010 -173.4937 -205.5580 22.4329 -1.3947 -0.5722

JOB |

Energies

Energy Value Units
SCF Done: -1865.01788197 Eh

Energy Value Units
HF -1865.017882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9710 -5.7900 2.9142 6.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.4010 -173.4937 -205.5580 22.4329 -1.3947 -0.5722

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1865.13827534 Eh

Energy Value Units
HF -1865.1382753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0364 -5.5933 2.9098 6.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.8246 -173.3433 -204.5974 22.2537 -1.2703 -0.4921

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