GENERAL INFO

Title: Tebufenozide_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344580
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: -1115.56834251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9580 -1.3124 -6.0582 9.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2739 -150.5517 -154.3209 12.8227 7.5394 1.5767

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Energies

Energy Value Units
SCF Done: -1115.56834251 Eh
Zero-point correction 0.456391 Eh
Thermal correction to Energy 0.483518 Eh
Thermal correction to Enthalpy 0.484462 Eh
Thermal correction to Gibbs Free Energy 0.395996 Eh
Sum of electronic and zero-point Energies -1115.111952 Eh
Sum of electronic and thermal Energies -1115.084825 Eh
Sum of electronic and thermal Enthalpies -1115.083881 Eh
Sum of electronic and thermal Free Energies -1115.172347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9580 -1.3124 -6.0582 9.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2739 -150.5517 -154.3209 12.8227 7.5394 1.5767

JOB |

Energies

Energy Value Units
SCF Done: -1115.56834251 Eh

Energy Value Units
HF -1115.5683425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9580 -1.3124 -6.0582 9.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2739 -150.5517 -154.3209 12.8227 7.5394 1.5767

JOB |

Energies

Energy Value Units
SCF Done: -1115.56834251 Eh

Energy Value Units
HF -1115.5683425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9580 -1.3124 -6.0582 9.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2739 -150.5517 -154.3209 12.8227 7.5394 1.5767

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1115.64153190 Eh

Energy Value Units
HF -1115.6415319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8950 -1.2998 -6.0285 9.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0957 -150.3714 -154.2367 12.4984 7.4573 1.7108

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