GENERAL INFO

Title: valifenalate_CONF119_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399527
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

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Energies

Energy Value Units
SCF Done: -1686.65721200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7208 5.2534 -0.2785 5.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0350 -153.0428 -181.7070 2.5586 -3.4186 1.4185

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Energies

Energy Value Units
SCF Done: -1686.65721200 Eh
Zero-point correction 0.446121 Eh
Thermal correction to Energy 0.475226 Eh
Thermal correction to Enthalpy 0.476171 Eh
Thermal correction to Gibbs Free Energy 0.383882 Eh
Sum of electronic and zero-point Energies -1686.211091 Eh
Sum of electronic and thermal Energies -1686.181986 Eh
Sum of electronic and thermal Enthalpies -1686.181041 Eh
Sum of electronic and thermal Free Energies -1686.273330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7208 5.2534 -0.2785 5.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0350 -153.0428 -181.7070 2.5586 -3.4186 1.4185

JOB |

Energies

Energy Value Units
SCF Done: -1686.65721200 Eh

Energy Value Units
HF -1686.657212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7208 5.2534 -0.2785 5.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0350 -153.0428 -181.7070 2.5586 -3.4186 1.4185

JOB |

Energies

Energy Value Units
SCF Done: -1686.65721200 Eh

Energy Value Units
HF -1686.657212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7208 5.2534 -0.2785 5.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0350 -153.0428 -181.7070 2.5586 -3.4186 1.4185

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1686.74266830 Eh

Energy Value Units
HF -1686.7426683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7053 5.2591 -0.3604 5.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5769 -152.6575 -181.6017 2.9410 -3.4414 1.3317

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