GENERAL INFO

Title: Benfuracarb_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388775
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H30N2O5S
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: -1664.50391657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9919 1.0404 3.2069 3.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9125 -176.8766 -178.6802 -1.7877 3.4287 -11.3505

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Energies

Energy Value Units
SCF Done: -1664.50391657 Eh
Zero-point correction 0.483076 Eh
Thermal correction to Energy 0.513258 Eh
Thermal correction to Enthalpy 0.514202 Eh
Thermal correction to Gibbs Free Energy 0.421407 Eh
Sum of electronic and zero-point Energies -1664.020840 Eh
Sum of electronic and thermal Energies -1663.990659 Eh
Sum of electronic and thermal Enthalpies -1663.989714 Eh
Sum of electronic and thermal Free Energies -1664.082509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9919 1.0404 3.2069 3.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9125 -176.8766 -178.6802 -1.7877 3.4287 -11.3505

JOB |

Energies

Energy Value Units
SCF Done: -1664.50391657 Eh

Energy Value Units
HF -1664.5039166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9919 1.0404 3.2069 3.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9125 -176.8766 -178.6802 -1.7877 3.4287 -11.3505

JOB |

Energies

Energy Value Units
SCF Done: -1664.50391657 Eh

Energy Value Units
HF -1664.5039166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9919 1.0404 3.2069 3.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9125 -176.8766 -178.6802 -1.7877 3.4287 -11.3505

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1664.59983096 Eh

Energy Value Units
HF -1664.599831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8551 1.1092 3.1530 3.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7013 -176.3582 -178.5260 -1.6943 3.5141 -11.2519

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