GENERAL INFO

Title: valifenalate_CONF109_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399528
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: -1686.65727606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2926 3.9197 7.0890 8.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1064 -163.9642 -170.5212 -1.3830 -10.8736 -10.4194

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Energies

Energy Value Units
SCF Done: -1686.65727606 Eh
Zero-point correction 0.446004 Eh
Thermal correction to Energy 0.475168 Eh
Thermal correction to Enthalpy 0.476112 Eh
Thermal correction to Gibbs Free Energy 0.382831 Eh
Sum of electronic and zero-point Energies -1686.211272 Eh
Sum of electronic and thermal Energies -1686.182108 Eh
Sum of electronic and thermal Enthalpies -1686.181164 Eh
Sum of electronic and thermal Free Energies -1686.274445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2926 3.9197 7.0890 8.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1064 -163.9642 -170.5211 -1.3830 -10.8736 -10.4194

JOB |

Energies

Energy Value Units
SCF Done: -1686.65727606 Eh

Energy Value Units
HF -1686.6572761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2926 3.9197 7.0890 8.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1064 -163.9642 -170.5212 -1.3830 -10.8736 -10.4194

JOB |

Energies

Energy Value Units
SCF Done: -1686.65727606 Eh

Energy Value Units
HF -1686.6572761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2926 3.9197 7.0890 8.4187

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1064 -163.9642 -170.5212 -1.3830 -10.8736 -10.4194

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1686.74286601 Eh

Energy Value Units
HF -1686.742866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3041 3.8187 7.0924 8.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5706 -163.9935 -169.9648 -1.1681 -10.9056 -10.1813

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