GENERAL INFO

Title: benalaxyl_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381042
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: -1056.80503699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0364 0.5449 -2.7205 6.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8645 -131.2442 -141.9915 14.8679 -6.6533 -7.7302

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Energies

Energy Value Units
SCF Done: -1056.80503699 Eh
Zero-point correction 0.390278 Eh
Thermal correction to Energy 0.413519 Eh
Thermal correction to Enthalpy 0.414464 Eh
Thermal correction to Gibbs Free Energy 0.337759 Eh
Sum of electronic and zero-point Energies -1056.414759 Eh
Sum of electronic and thermal Energies -1056.391518 Eh
Sum of electronic and thermal Enthalpies -1056.390573 Eh
Sum of electronic and thermal Free Energies -1056.467278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0364 0.5449 -2.7205 6.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8645 -131.2442 -141.9915 14.8679 -6.6533 -7.7302

JOB |

Energies

Energy Value Units
SCF Done: -1056.80503699 Eh

Energy Value Units
HF -1056.805037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0364 0.5449 -2.7205 6.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8645 -131.2442 -141.9915 14.8679 -6.6533 -7.7302

JOB |

Energies

Energy Value Units
SCF Done: -1056.80503699 Eh

Energy Value Units
HF -1056.805037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0364 0.5449 -2.7205 6.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8645 -131.2442 -141.9915 14.8679 -6.6533 -7.7302

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1056.87587350 Eh

Energy Value Units
HF -1056.8758735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0431 0.5579 -2.6627 6.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1940 -131.2145 -141.7509 14.5659 -6.5619 -7.4497

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