GENERAL INFO

Title: Cyenopyrafen_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347849
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: -1248.34466632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6910 7.2897 -2.5815 9.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9976 -190.1444 -173.8352 -11.9677 11.0282 -2.5989

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Energies

Energy Value Units
SCF Done: -1248.34466632 Eh
Zero-point correction 0.503538 Eh
Thermal correction to Energy 0.534971 Eh
Thermal correction to Enthalpy 0.535915 Eh
Thermal correction to Gibbs Free Energy 0.439074 Eh
Sum of electronic and zero-point Energies -1247.841128 Eh
Sum of electronic and thermal Energies -1247.809695 Eh
Sum of electronic and thermal Enthalpies -1247.808751 Eh
Sum of electronic and thermal Free Energies -1247.905592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6910 7.2897 -2.5815 9.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9976 -190.1444 -173.8352 -11.9677 11.0282 -2.5989

JOB |

Energies

Energy Value Units
SCF Done: -1248.34466632 Eh

Energy Value Units
HF -1248.3446663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6910 7.2897 -2.5815 9.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9976 -190.1444 -173.8352 -11.9677 11.0282 -2.5989

JOB |

Energies

Energy Value Units
SCF Done: -1248.34466632 Eh

Energy Value Units
HF -1248.3446663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6910 7.2897 -2.5815 9.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9976 -190.1444 -173.8352 -11.9677 11.0282 -2.5989

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1248.42830959 Eh

Energy Value Units
HF -1248.4283096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6681 7.3008 -2.5793 9.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8731 -190.0601 -173.6664 -11.8887 10.8397 -2.6982

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