GENERAL INFO

Title: fenpicoxamid_CONF563_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424239
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C31H38N2O11
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: -2141.95510252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4999 1.2868 -5.4924 6.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5339 -258.1120 -255.9399 15.3724 -3.1384 4.7655

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Energies

Energy Value Units
SCF Done: -2141.95510252 Eh
Zero-point correction 0.666047 Eh
Thermal correction to Energy 0.709785 Eh
Thermal correction to Enthalpy 0.710729 Eh
Thermal correction to Gibbs Free Energy 0.583181 Eh
Sum of electronic and zero-point Energies -2141.289055 Eh
Sum of electronic and thermal Energies -2141.245317 Eh
Sum of electronic and thermal Enthalpies -2141.244373 Eh
Sum of electronic and thermal Free Energies -2141.371922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4999 1.2868 -5.4924 6.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5339 -258.1120 -255.9399 15.3724 -3.1384 4.7655

JOB |

Energies

Energy Value Units
SCF Done: -2141.95510252 Eh

Energy Value Units
HF -2141.9551025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4999 1.2868 -5.4924 6.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5339 -258.1120 -255.9399 15.3724 -3.1384 4.7655

JOB |

Energies

Energy Value Units
SCF Done: -2141.95510252 Eh

Energy Value Units
HF -2141.9551025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4999 1.2868 -5.4924 6.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5339 -258.1120 -255.9399 15.3724 -3.1384 4.7655

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2142.09935707 Eh

Energy Value Units
HF -2142.0993571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3753 1.1546 -5.3054 6.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4861 -257.6456 -255.3662 14.5592 -1.6900 4.5141

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