GENERAL INFO

Title: Cyenopyrafen_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347848
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: -1248.34463586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6743 7.2447 2.6746 9.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7481 -189.9514 -173.8228 12.0916 10.7651 2.3192

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Energies

Energy Value Units
SCF Done: -1248.34463586 Eh
Zero-point correction 0.503775 Eh
Thermal correction to Energy 0.535103 Eh
Thermal correction to Enthalpy 0.536047 Eh
Thermal correction to Gibbs Free Energy 0.440033 Eh
Sum of electronic and zero-point Energies -1247.840861 Eh
Sum of electronic and thermal Energies -1247.809533 Eh
Sum of electronic and thermal Enthalpies -1247.808589 Eh
Sum of electronic and thermal Free Energies -1247.904603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6743 7.2447 2.6746 9.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7481 -189.9514 -173.8228 12.0916 10.7651 2.3192

JOB |

Energies

Energy Value Units
SCF Done: -1248.34463586 Eh

Energy Value Units
HF -1248.3446359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6743 7.2447 2.6746 9.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7481 -189.9514 -173.8228 12.0916 10.7651 2.3192

JOB |

Energies

Energy Value Units
SCF Done: -1248.34463586 Eh

Energy Value Units
HF -1248.3446359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6743 7.2447 2.6746 9.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7481 -189.9514 -173.8228 12.0916 10.7651 2.3192

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1248.42827564 Eh

Energy Value Units
HF -1248.4282756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6510 7.2558 2.6723 9.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6203 -189.8646 -173.6500 12.0078 10.5760 2.4171

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