GENERAL INFO

Title: valifenalate_CONF119_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399522
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: -1686.65239607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7238 5.3065 -0.2375 5.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1066 -155.4679 -182.2112 2.3615 -2.7753 -0.4919

JOB |

Energies

Energy Value Units
SCF Done: -1686.65239607 Eh
Zero-point correction 0.445905 Eh
Thermal correction to Energy 0.474987 Eh
Thermal correction to Enthalpy 0.475932 Eh
Thermal correction to Gibbs Free Energy 0.383348 Eh
Sum of electronic and zero-point Energies -1686.206491 Eh
Sum of electronic and thermal Energies -1686.177409 Eh
Sum of electronic and thermal Enthalpies -1686.176464 Eh
Sum of electronic and thermal Free Energies -1686.269048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7238 5.3065 -0.2375 5.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1066 -155.4679 -182.2112 2.3615 -2.7753 -0.4919

JOB |

Energies

Energy Value Units
SCF Done: -1686.65239607 Eh

Energy Value Units
HF -1686.6523961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7238 5.3065 -0.2375 5.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1066 -155.4679 -182.2112 2.3615 -2.7753 -0.4919

JOB |

Energies

Energy Value Units
SCF Done: -1686.65239607 Eh

Energy Value Units
HF -1686.6523961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7238 5.3065 -0.2375 5.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1066 -155.4679 -182.2112 2.3615 -2.7753 -0.4919

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1686.73736231 Eh

Energy Value Units
HF -1686.7373623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7038 5.3136 -0.3381 5.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6171 -155.0541 -182.1507 2.7642 -2.8199 -0.5553

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