GENERAL INFO

Title: benalaxyl_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381043
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: -1056.80485820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4946 3.5196 2.9911 4.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5740 -140.1248 -140.1650 -4.2768 3.5719 -4.9456

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Energies

Energy Value Units
SCF Done: -1056.80485820 Eh
Zero-point correction 0.390494 Eh
Thermal correction to Energy 0.413715 Eh
Thermal correction to Enthalpy 0.414660 Eh
Thermal correction to Gibbs Free Energy 0.337587 Eh
Sum of electronic and zero-point Energies -1056.414365 Eh
Sum of electronic and thermal Energies -1056.391143 Eh
Sum of electronic and thermal Enthalpies -1056.390199 Eh
Sum of electronic and thermal Free Energies -1056.467271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4946 3.5196 2.9911 4.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5740 -140.1248 -140.1650 -4.2768 3.5719 -4.9456

JOB |

Energies

Energy Value Units
SCF Done: -1056.80485820 Eh

Energy Value Units
HF -1056.8048582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4946 3.5196 2.9911 4.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5740 -140.1247 -140.1650 -4.2768 3.5719 -4.9456

JOB |

Energies

Energy Value Units
SCF Done: -1056.80485820 Eh

Energy Value Units
HF -1056.8048582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4946 3.5196 2.9911 4.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5740 -140.1247 -140.1650 -4.2768 3.5719 -4.9456

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1056.87564867 Eh

Energy Value Units
HF -1056.8756487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5175 3.4518 3.0070 4.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0615 -140.0221 -139.8595 -4.1041 4.0018 -4.8669

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