GENERAL INFO

Title: benalaxyl_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381039
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: -1056.79755018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5238 1.4956 -3.0410 7.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2766 -134.8124 -141.7121 18.5157 -8.3996 -6.8407

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Energies

Energy Value Units
SCF Done: -1056.79755018 Eh
Zero-point correction 0.390073 Eh
Thermal correction to Energy 0.413281 Eh
Thermal correction to Enthalpy 0.414226 Eh
Thermal correction to Gibbs Free Energy 0.337621 Eh
Sum of electronic and zero-point Energies -1056.407477 Eh
Sum of electronic and thermal Energies -1056.384269 Eh
Sum of electronic and thermal Enthalpies -1056.383325 Eh
Sum of electronic and thermal Free Energies -1056.459929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5238 1.4956 -3.0410 7.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2766 -134.8124 -141.7121 18.5157 -8.3996 -6.8407

JOB |

Energies

Energy Value Units
SCF Done: -1056.79755018 Eh

Energy Value Units
HF -1056.7975502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5238 1.4956 -3.0410 7.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2766 -134.8124 -141.7121 18.5157 -8.3996 -6.8407

JOB |

Energies

Energy Value Units
SCF Done: -1056.79755018 Eh

Energy Value Units
HF -1056.7975502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5238 1.4956 -3.0410 7.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2766 -134.8124 -141.7121 18.5157 -8.3996 -6.8407

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1056.86809361 Eh

Energy Value Units
HF -1056.8680936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5313 1.5152 -2.9939 7.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7056 -134.7163 -141.4774 18.3071 -8.2981 -6.5791

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