GENERAL INFO

Title: Tebufenozide_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344584
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

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Energies

Energy Value Units
SCF Done: -1115.56841347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1671 -1.3541 -6.1555 9.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1122 -146.4144 -154.0246 -10.9286 -6.2249 2.7802

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Energies

Energy Value Units
SCF Done: -1115.56841347 Eh
Zero-point correction 0.456439 Eh
Thermal correction to Energy 0.483551 Eh
Thermal correction to Enthalpy 0.484495 Eh
Thermal correction to Gibbs Free Energy 0.396102 Eh
Sum of electronic and zero-point Energies -1115.111975 Eh
Sum of electronic and thermal Energies -1115.084863 Eh
Sum of electronic and thermal Enthalpies -1115.083919 Eh
Sum of electronic and thermal Free Energies -1115.172311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1671 -1.3541 -6.1555 9.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1122 -146.4144 -154.0246 -10.9286 -6.2249 2.7802

JOB |

Energies

Energy Value Units
SCF Done: -1115.56841347 Eh

Energy Value Units
HF -1115.5684135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1671 -1.3541 -6.1555 9.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1122 -146.4144 -154.0246 -10.9286 -6.2249 2.7802

JOB |

Energies

Energy Value Units
SCF Done: -1115.56841347 Eh

Energy Value Units
HF -1115.5684135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1671 -1.3541 -6.1555 9.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1122 -146.4144 -154.0246 -10.9286 -6.2249 2.7802

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1115.64157669 Eh

Energy Value Units
HF -1115.6415767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0981 -1.3399 -6.1241 9.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8581 -146.3224 -154.0092 -10.5910 -6.2172 2.8504

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