GENERAL INFO

Title: valifenalate_CONF504_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399521
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H27ClN2O5
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: -1686.65083460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2824 0.2091 -5.9599 6.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5828 -159.4231 -177.0899 5.5017 -0.0871 -13.4066

JOB |

Energies

Energy Value Units
SCF Done: -1686.65083460 Eh
Zero-point correction 0.445486 Eh
Thermal correction to Energy 0.474807 Eh
Thermal correction to Enthalpy 0.475751 Eh
Thermal correction to Gibbs Free Energy 0.383260 Eh
Sum of electronic and zero-point Energies -1686.205349 Eh
Sum of electronic and thermal Energies -1686.176028 Eh
Sum of electronic and thermal Enthalpies -1686.175084 Eh
Sum of electronic and thermal Free Energies -1686.267574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2824 0.2091 -5.9599 6.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5828 -159.4231 -177.0899 5.5017 -0.0871 -13.4066

JOB |

Energies

Energy Value Units
SCF Done: -1686.65083460 Eh

Energy Value Units
HF -1686.6508346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2824 0.2091 -5.9599 6.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5828 -159.4231 -177.0899 5.5017 -0.0871 -13.4066

JOB |

Energies

Energy Value Units
SCF Done: -1686.65083460 Eh

Energy Value Units
HF -1686.6508346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2824 0.2091 -5.9599 6.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5828 -159.4231 -177.0899 5.5017 -0.0871 -13.4066

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1686.73600074 Eh

Energy Value Units
HF -1686.7360007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3119 0.2090 -5.9359 6.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0907 -158.5598 -176.6453 5.3475 -0.2645 -13.6022

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