GENERAL INFO

Title: valifenalate_CONF96_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399525
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: -1686.65640391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0860 4.2944 6.4811 8.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7544 -164.3046 -166.8697 -5.0992 -11.8471 -8.3646

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Energies

Energy Value Units
SCF Done: -1686.65640391 Eh
Zero-point correction 0.445680 Eh
Thermal correction to Energy 0.474990 Eh
Thermal correction to Enthalpy 0.475934 Eh
Thermal correction to Gibbs Free Energy 0.381944 Eh
Sum of electronic and zero-point Energies -1686.210724 Eh
Sum of electronic and thermal Energies -1686.181414 Eh
Sum of electronic and thermal Enthalpies -1686.180470 Eh
Sum of electronic and thermal Free Energies -1686.274460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0860 4.2944 6.4811 8.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7544 -164.3046 -166.8697 -5.0992 -11.8472 -8.3646

JOB |

Energies

Energy Value Units
SCF Done: -1686.65640391 Eh

Energy Value Units
HF -1686.6564039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0860 4.2944 6.4811 8.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7544 -164.3046 -166.8697 -5.0992 -11.8472 -8.3646

JOB |

Energies

Energy Value Units
SCF Done: -1686.65640391 Eh

Energy Value Units
HF -1686.6564039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0860 4.2944 6.4811 8.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7544 -164.3046 -166.8697 -5.0992 -11.8472 -8.3646

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1686.74186374 Eh

Energy Value Units
HF -1686.7418637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0727 4.1992 6.5084 8.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1895 -164.3147 -166.4392 -5.0383 -11.8342 -8.0363

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