GENERAL INFO

Title: Benfuracarb_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388777
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: -1664.50445068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8688 1.3723 3.0874 3.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9651 -180.6579 -176.4968 -3.3915 1.7279 -11.7768

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Energies

Energy Value Units
SCF Done: -1664.50445068 Eh
Zero-point correction 0.483145 Eh
Thermal correction to Energy 0.513373 Eh
Thermal correction to Enthalpy 0.514317 Eh
Thermal correction to Gibbs Free Energy 0.421222 Eh
Sum of electronic and zero-point Energies -1664.021306 Eh
Sum of electronic and thermal Energies -1663.991078 Eh
Sum of electronic and thermal Enthalpies -1663.990134 Eh
Sum of electronic and thermal Free Energies -1664.083228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8688 1.3723 3.0874 3.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9651 -180.6579 -176.4968 -3.3915 1.7279 -11.7768

JOB |

Energies

Energy Value Units
SCF Done: -1664.50445068 Eh

Energy Value Units
HF -1664.5044507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8688 1.3723 3.0874 3.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9651 -180.6579 -176.4968 -3.3915 1.7279 -11.7768

JOB |

Energies

Energy Value Units
SCF Done: -1664.50445068 Eh

Energy Value Units
HF -1664.5044507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8688 1.3723 3.0874 3.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9651 -180.6579 -176.4968 -3.3915 1.7279 -11.7768

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1664.60054015 Eh

Energy Value Units
HF -1664.6005401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7348 1.4211 3.0117 3.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6907 -180.1535 -176.3386 -3.2632 1.8352 -11.7460

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