GENERAL INFO

Title: mandestrobin_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424017
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H23NO3
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: -1018.65382281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9220 3.5839 -5.2233 6.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5916 -126.8662 -143.0609 -2.0402 -6.9892 -0.1854

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Energies

Energy Value Units
SCF Done: -1018.65382281 Eh
Zero-point correction 0.383713 Eh
Thermal correction to Energy 0.407285 Eh
Thermal correction to Enthalpy 0.408229 Eh
Thermal correction to Gibbs Free Energy 0.328471 Eh
Sum of electronic and zero-point Energies -1018.270109 Eh
Sum of electronic and thermal Energies -1018.246538 Eh
Sum of electronic and thermal Enthalpies -1018.245593 Eh
Sum of electronic and thermal Free Energies -1018.325352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9220 3.5839 -5.2233 6.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5916 -126.8662 -143.0609 -2.0402 -6.9892 -0.1854

JOB |

Energies

Energy Value Units
SCF Done: -1018.65382281 Eh

Energy Value Units
HF -1018.6538228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9220 3.5839 -5.2233 6.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5916 -126.8662 -143.0609 -2.0402 -6.9892 -0.1854

JOB |

Energies

Energy Value Units
SCF Done: -1018.65382281 Eh

Energy Value Units
HF -1018.6538228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9220 3.5839 -5.2233 6.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5916 -126.8662 -143.0609 -2.0402 -6.9892 -0.1854

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1018.72231474 Eh

Energy Value Units
HF -1018.7223147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8700 3.5310 -5.1531 6.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4152 -126.6564 -143.0061 -2.0211 -6.8662 -0.1859

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