GENERAL INFO

Title: Tebufenozide_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344582
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H28N2O2
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: -1115.56841357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1678 -1.3553 -6.1552 9.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1097 -146.4209 -154.0236 10.9330 6.2251 2.7793

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Energies

Energy Value Units
SCF Done: -1115.56841357 Eh
Zero-point correction 0.456444 Eh
Thermal correction to Energy 0.483552 Eh
Thermal correction to Enthalpy 0.484496 Eh
Thermal correction to Gibbs Free Energy 0.396136 Eh
Sum of electronic and zero-point Energies -1115.111970 Eh
Sum of electronic and thermal Energies -1115.084862 Eh
Sum of electronic and thermal Enthalpies -1115.083918 Eh
Sum of electronic and thermal Free Energies -1115.172277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1678 -1.3553 -6.1552 9.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1097 -146.4209 -154.0236 10.9330 6.2251 2.7793

JOB |

Energies

Energy Value Units
SCF Done: -1115.56841357 Eh

Energy Value Units
HF -1115.5684136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1678 -1.3553 -6.1552 9.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1097 -146.4209 -154.0236 10.9330 6.2251 2.7793

JOB |

Energies

Energy Value Units
SCF Done: -1115.56841357 Eh

Energy Value Units
HF -1115.5684136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1678 -1.3553 -6.1552 9.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1097 -146.4209 -154.0236 10.9330 6.2251 2.7793

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1115.64157692 Eh

Energy Value Units
HF -1115.6415769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0987 -1.3411 -6.1238 9.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8556 -146.3288 -154.0083 10.5952 6.2174 2.8495

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