GENERAL INFO

Title: Cyenopyrafen_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347842
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: -1248.33437814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1160 7.7016 2.7866 9.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6984 -190.3351 -173.9449 12.6474 11.7003 3.0987

JOB |

Energies

Energy Value Units
SCF Done: -1248.33437814 Eh
Zero-point correction 0.503773 Eh
Thermal correction to Energy 0.534951 Eh
Thermal correction to Enthalpy 0.535895 Eh
Thermal correction to Gibbs Free Energy 0.440688 Eh
Sum of electronic and zero-point Energies -1247.830605 Eh
Sum of electronic and thermal Energies -1247.799428 Eh
Sum of electronic and thermal Enthalpies -1247.798483 Eh
Sum of electronic and thermal Free Energies -1247.893690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1160 7.7016 2.7866 9.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6984 -190.3351 -173.9449 12.6474 11.7003 3.0987

JOB |

Energies

Energy Value Units
SCF Done: -1248.33437814 Eh

Energy Value Units
HF -1248.3343781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1160 7.7016 2.7866 9.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6984 -190.3351 -173.9449 12.6474 11.7003 3.0987

JOB |

Energies

Energy Value Units
SCF Done: -1248.33437814 Eh

Energy Value Units
HF -1248.3343781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1160 7.7016 2.7866 9.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6984 -190.3351 -173.9449 12.6474 11.7003 3.0987

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1248.41779008 Eh

Energy Value Units
HF -1248.4177901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0966 7.7160 2.7936 9.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6235 -190.3135 -173.7649 12.5416 11.5197 3.1990

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