GENERAL INFO

Title: bitertanol_RR_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432621
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23N3O2
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: -1091.03914181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2225 -2.6774 1.2387 3.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6507 -159.1049 -145.1615 4.1858 2.9401 3.1715

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Energies

Energy Value Units
SCF Done: -1091.03914181 Eh
Zero-point correction 0.398199 Eh
Thermal correction to Energy 0.420853 Eh
Thermal correction to Enthalpy 0.421797 Eh
Thermal correction to Gibbs Free Energy 0.343693 Eh
Sum of electronic and zero-point Energies -1090.640943 Eh
Sum of electronic and thermal Energies -1090.618289 Eh
Sum of electronic and thermal Enthalpies -1090.617345 Eh
Sum of electronic and thermal Free Energies -1090.695449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2225 -2.6774 1.2387 3.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6507 -159.1049 -145.1615 4.1858 2.9401 3.1715

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Energies

Energy Value Units
SCF Done: -1091.03914181 Eh

Energy Value Units
HF -1091.0391418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2225 -2.6774 1.2387 3.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6507 -159.1049 -145.1615 4.1858 2.9401 3.1715

JOB |

Energies

Energy Value Units
SCF Done: -1091.03914181 Eh

Energy Value Units
HF -1091.0391418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2225 -2.6774 1.2387 3.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6507 -159.1049 -145.1615 4.1858 2.9401 3.1715

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1091.11276615 Eh

Energy Value Units
HF -1091.1127662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0972 -2.6677 1.2078 3.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6726 -158.7657 -144.9230 4.2108 2.7538 3.0381

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