GENERAL INFO

Title: valifenalate_CONF95_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399526
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1686.65640405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0846 4.2943 6.4823 8.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7626 -164.3005 -166.8744 -5.0987 -11.8424 -8.3707

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Energies

Energy Value Units
SCF Done: -1686.65640405 Eh
Zero-point correction 0.445678 Eh
Thermal correction to Energy 0.474989 Eh
Thermal correction to Enthalpy 0.475933 Eh
Thermal correction to Gibbs Free Energy 0.381938 Eh
Sum of electronic and zero-point Energies -1686.210726 Eh
Sum of electronic and thermal Energies -1686.181415 Eh
Sum of electronic and thermal Enthalpies -1686.180471 Eh
Sum of electronic and thermal Free Energies -1686.274466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0846 4.2943 6.4823 8.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7626 -164.3005 -166.8744 -5.0987 -11.8424 -8.3707

JOB |

Energies

Energy Value Units
SCF Done: -1686.65640405 Eh

Energy Value Units
HF -1686.656404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0846 4.2943 6.4823 8.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7626 -164.3005 -166.8744 -5.0987 -11.8424 -8.3707

JOB |

Energies

Energy Value Units
SCF Done: -1686.65640405 Eh

Energy Value Units
HF -1686.656404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0846 4.2943 6.4823 8.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7626 -164.3005 -166.8744 -5.0987 -11.8424 -8.3707

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1686.74186431 Eh

Energy Value Units
HF -1686.7418643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0714 4.1991 6.5097 8.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1976 -164.3107 -166.4438 -5.0377 -11.8295 -8.0423

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