GENERAL INFO

Title: bitertanol_RS_CONF61_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432608
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: -1091.03927021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6872 -3.6357 1.8628 4.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1762 -157.5850 -153.8019 -8.2154 3.1566 8.5441

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Energies

Energy Value Units
SCF Done: -1091.03927021 Eh
Zero-point correction 0.397891 Eh
Thermal correction to Energy 0.420828 Eh
Thermal correction to Enthalpy 0.421772 Eh
Thermal correction to Gibbs Free Energy 0.343383 Eh
Sum of electronic and zero-point Energies -1090.641379 Eh
Sum of electronic and thermal Energies -1090.618442 Eh
Sum of electronic and thermal Enthalpies -1090.617498 Eh
Sum of electronic and thermal Free Energies -1090.695888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6872 -3.6357 1.8628 4.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1762 -157.5850 -153.8019 -8.2154 3.1566 8.5441

JOB |

Energies

Energy Value Units
SCF Done: -1091.03927021 Eh

Energy Value Units
HF -1091.0392702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6872 -3.6357 1.8628 4.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1762 -157.5850 -153.8019 -8.2154 3.1566 8.5441

JOB |

Energies

Energy Value Units
SCF Done: -1091.03927021 Eh

Energy Value Units
HF -1091.0392702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6872 -3.6357 1.8628 4.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1762 -157.5850 -153.8019 -8.2154 3.1566 8.5441

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1091.11280868 Eh

Energy Value Units
HF -1091.1128087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7170 -3.6289 1.7190 4.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9177 -157.4176 -153.2467 -8.2223 2.8675 8.2750

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