GENERAL INFO

Title: benalaxyl_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381041
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23NO3
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: -1056.80503900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0417 0.5026 -2.7216 6.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0501 -131.0381 -141.9961 14.7293 -6.6093 -7.7787

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Energies

Energy Value Units
SCF Done: -1056.80503900 Eh
Zero-point correction 0.390282 Eh
Thermal correction to Energy 0.413524 Eh
Thermal correction to Enthalpy 0.414468 Eh
Thermal correction to Gibbs Free Energy 0.337778 Eh
Sum of electronic and zero-point Energies -1056.414757 Eh
Sum of electronic and thermal Energies -1056.391515 Eh
Sum of electronic and thermal Enthalpies -1056.390571 Eh
Sum of electronic and thermal Free Energies -1056.467261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0418 0.5026 -2.7216 6.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0501 -131.0382 -141.9961 14.7293 -6.6093 -7.7787

JOB |

Energies

Energy Value Units
SCF Done: -1056.80503900 Eh

Energy Value Units
HF -1056.805039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0417 0.5026 -2.7216 6.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0501 -131.0381 -141.9961 14.7293 -6.6093 -7.7787

JOB |

Energies

Energy Value Units
SCF Done: -1056.80503900 Eh

Energy Value Units
HF -1056.805039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0417 0.5026 -2.7216 6.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0501 -131.0381 -141.9961 14.7293 -6.6093 -7.7787

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1056.87587657 Eh

Energy Value Units
HF -1056.8758766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0484 0.5157 -2.6638 6.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3765 -131.0128 -141.7550 14.4247 -6.5197 -7.4978

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