GENERAL INFO

Title: Cyenopyrafen_CONF49_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347841
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H31N3O2
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: -1248.33437802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1175 7.7013 2.7868 9.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7031 -190.3265 -173.9486 12.6477 11.7041 3.0972

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Energies

Energy Value Units
SCF Done: -1248.33437802 Eh
Zero-point correction 0.503775 Eh
Thermal correction to Energy 0.534952 Eh
Thermal correction to Enthalpy 0.535896 Eh
Thermal correction to Gibbs Free Energy 0.440699 Eh
Sum of electronic and zero-point Energies -1247.830603 Eh
Sum of electronic and thermal Energies -1247.799426 Eh
Sum of electronic and thermal Enthalpies -1247.798482 Eh
Sum of electronic and thermal Free Energies -1247.893679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1175 7.7013 2.7868 9.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7031 -190.3265 -173.9486 12.6477 11.7041 3.0972

JOB |

Energies

Energy Value Units
SCF Done: -1248.33437802 Eh

Energy Value Units
HF -1248.334378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1175 7.7013 2.7868 9.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7031 -190.3265 -173.9486 12.6477 11.7041 3.0972

JOB |

Energies

Energy Value Units
SCF Done: -1248.33437802 Eh

Energy Value Units
HF -1248.334378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1175 7.7013 2.7868 9.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7031 -190.3265 -173.9486 12.6477 11.7041 3.0972

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1248.41778986 Eh

Energy Value Units
HF -1248.4177899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0981 7.7158 2.7937 9.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6282 -190.3051 -173.7684 12.5421 11.5234 3.1976

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