GENERAL INFO

Title: benalaxyl_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381038
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: -1056.79755096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3925 1.9736 -3.0502 7.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5500 -137.5911 -141.6773 19.3755 -8.8984 -6.1796

JOB |

Energies

Energy Value Units
SCF Done: -1056.79755096 Eh
Zero-point correction 0.390310 Eh
Thermal correction to Energy 0.413428 Eh
Thermal correction to Enthalpy 0.414373 Eh
Thermal correction to Gibbs Free Energy 0.338144 Eh
Sum of electronic and zero-point Energies -1056.407241 Eh
Sum of electronic and thermal Energies -1056.384123 Eh
Sum of electronic and thermal Enthalpies -1056.383178 Eh
Sum of electronic and thermal Free Energies -1056.459407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3925 1.9736 -3.0502 7.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5500 -137.5911 -141.6773 19.3755 -8.8984 -6.1796

JOB |

Energies

Energy Value Units
SCF Done: -1056.79755096 Eh

Energy Value Units
HF -1056.797551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3925 1.9736 -3.0502 7.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5500 -137.5911 -141.6773 19.3755 -8.8984 -6.1796

JOB |

Energies

Energy Value Units
SCF Done: -1056.79755096 Eh

Energy Value Units
HF -1056.797551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3925 1.9736 -3.0502 7.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5500 -137.5911 -141.6773 19.3755 -8.8984 -6.1796

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1056.86808931 Eh

Energy Value Units
HF -1056.8680893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3990 1.9935 -3.0030 7.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0038 -137.4689 -141.4419 19.2072 -8.7767 -5.9266

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