GENERAL INFO

Title: benalaxyl_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381037
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1056.79749679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6353 4.0587 3.3393 5.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9281 -140.4406 -139.7543 -3.9193 4.3562 -5.4173

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Energies

Energy Value Units
SCF Done: -1056.79749679 Eh
Zero-point correction 0.390459 Eh
Thermal correction to Energy 0.413590 Eh
Thermal correction to Enthalpy 0.414534 Eh
Thermal correction to Gibbs Free Energy 0.337890 Eh
Sum of electronic and zero-point Energies -1056.407038 Eh
Sum of electronic and thermal Energies -1056.383907 Eh
Sum of electronic and thermal Enthalpies -1056.382963 Eh
Sum of electronic and thermal Free Energies -1056.459606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6353 4.0587 3.3393 5.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9281 -140.4406 -139.7543 -3.9193 4.3562 -5.4173

JOB |

Energies

Energy Value Units
SCF Done: -1056.79749679 Eh

Energy Value Units
HF -1056.7974968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6353 4.0587 3.3393 5.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9281 -140.4406 -139.7543 -3.9193 4.3562 -5.4173

JOB |

Energies

Energy Value Units
SCF Done: -1056.79749679 Eh

Energy Value Units
HF -1056.7974968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6353 4.0587 3.3393 5.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9281 -140.4406 -139.7543 -3.9193 4.3562 -5.4173

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1056.86795705 Eh

Energy Value Units
HF -1056.8679571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6559 3.9897 3.3682 5.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3684 -140.3181 -139.4484 -3.7780 4.8192 -5.3477

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