GENERAL INFO

Title: benalaxyl_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381035
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: -1056.79749676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6317 4.0615 3.3376 5.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9088 -140.4463 -139.7608 -3.9115 4.3547 -5.4168

JOB |

Energies

Energy Value Units
SCF Done: -1056.79749676 Eh
Zero-point correction 0.390456 Eh
Thermal correction to Energy 0.413589 Eh
Thermal correction to Enthalpy 0.414533 Eh
Thermal correction to Gibbs Free Energy 0.337881 Eh
Sum of electronic and zero-point Energies -1056.407040 Eh
Sum of electronic and thermal Energies -1056.383908 Eh
Sum of electronic and thermal Enthalpies -1056.382964 Eh
Sum of electronic and thermal Free Energies -1056.459616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6317 4.0615 3.3376 5.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9088 -140.4463 -139.7608 -3.9115 4.3547 -5.4168

JOB |

Energies

Energy Value Units
SCF Done: -1056.79749676 Eh

Energy Value Units
HF -1056.7974968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6317 4.0615 3.3376 5.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9088 -140.4463 -139.7608 -3.9115 4.3547 -5.4168

JOB |

Energies

Energy Value Units
SCF Done: -1056.79749676 Eh

Energy Value Units
HF -1056.7974968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6317 4.0615 3.3376 5.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9088 -140.4463 -139.7608 -3.9115 4.3547 -5.4168

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1056.86795707 Eh

Energy Value Units
HF -1056.8679571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6524 3.9925 3.3666 5.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3490 -140.3240 -139.4547 -3.7702 4.8179 -5.3471

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