GENERAL INFO

Title: Cyenopyrafen_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347846
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1248.34463588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6741 7.2435 2.6742 9.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7464 -189.9555 -173.8226 12.0864 10.7654 2.3262

JOB |

Energies

Energy Value Units
SCF Done: -1248.34463588 Eh
Zero-point correction 0.503787 Eh
Thermal correction to Energy 0.535107 Eh
Thermal correction to Enthalpy 0.536051 Eh
Thermal correction to Gibbs Free Energy 0.440076 Eh
Sum of electronic and zero-point Energies -1247.840849 Eh
Sum of electronic and thermal Energies -1247.809529 Eh
Sum of electronic and thermal Enthalpies -1247.808585 Eh
Sum of electronic and thermal Free Energies -1247.904560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6741 7.2435 2.6742 9.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7464 -189.9555 -173.8226 12.0864 10.7654 2.3262

JOB |

Energies

Energy Value Units
SCF Done: -1248.34463588 Eh

Energy Value Units
HF -1248.3446359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6741 7.2434 2.6742 9.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7464 -189.9555 -173.8226 12.0864 10.7654 2.3262

JOB |

Energies

Energy Value Units
SCF Done: -1248.34463588 Eh

Energy Value Units
HF -1248.3446359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6741 7.2434 2.6742 9.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7464 -189.9555 -173.8226 12.0864 10.7654 2.3262

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1248.42827590 Eh

Energy Value Units
HF -1248.4282759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6507 7.2546 2.6718 9.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6187 -189.8686 -173.6499 12.0029 10.5760 2.4241

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