GENERAL INFO

Title: benalaxyl_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381044
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: -1056.80457689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6881 4.5425 -1.7659 4.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6534 -134.0138 -144.9873 -2.5382 -2.8272 7.4590

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Energies

Energy Value Units
SCF Done: -1056.80457689 Eh
Zero-point correction 0.390414 Eh
Thermal correction to Energy 0.413631 Eh
Thermal correction to Enthalpy 0.414576 Eh
Thermal correction to Gibbs Free Energy 0.337324 Eh
Sum of electronic and zero-point Energies -1056.414162 Eh
Sum of electronic and thermal Energies -1056.390945 Eh
Sum of electronic and thermal Enthalpies -1056.390001 Eh
Sum of electronic and thermal Free Energies -1056.467253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6881 4.5425 -1.7659 4.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6534 -134.0138 -144.9873 -2.5382 -2.8272 7.4590

JOB |

Energies

Energy Value Units
SCF Done: -1056.80457689 Eh

Energy Value Units
HF -1056.8045769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6881 4.5425 -1.7659 4.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6534 -134.0138 -144.9873 -2.5382 -2.8272 7.4590

JOB |

Energies

Energy Value Units
SCF Done: -1056.80457689 Eh

Energy Value Units
HF -1056.8045769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6881 4.5425 -1.7659 4.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6534 -134.0138 -144.9873 -2.5382 -2.8272 7.4590

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1056.87533762 Eh

Energy Value Units
HF -1056.8753376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6589 4.5523 -1.6761 4.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6066 -134.1614 -144.8007 -2.0728 -2.7662 7.1649

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