GENERAL INFO

Title: Benfuracarb_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388778
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: -1664.50308517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9644 2.1572 2.6997 3.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5259 -184.0028 -170.4000 -4.6425 3.0569 -8.5643

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Energies

Energy Value Units
SCF Done: -1664.50308517 Eh
Zero-point correction 0.483238 Eh
Thermal correction to Energy 0.513430 Eh
Thermal correction to Enthalpy 0.514374 Eh
Thermal correction to Gibbs Free Energy 0.421460 Eh
Sum of electronic and zero-point Energies -1664.019848 Eh
Sum of electronic and thermal Energies -1663.989655 Eh
Sum of electronic and thermal Enthalpies -1663.988711 Eh
Sum of electronic and thermal Free Energies -1664.081626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9644 2.1572 2.6997 3.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5259 -184.0028 -170.4000 -4.6424 3.0569 -8.5643

JOB |

Energies

Energy Value Units
SCF Done: -1664.50308517 Eh

Energy Value Units
HF -1664.5030852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9644 2.1572 2.6997 3.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5259 -184.0028 -170.4000 -4.6425 3.0569 -8.5643

JOB |

Energies

Energy Value Units
SCF Done: -1664.50308517 Eh

Energy Value Units
HF -1664.5030852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9644 2.1572 2.6997 3.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5259 -184.0028 -170.4000 -4.6425 3.0569 -8.5643

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1664.59928546 Eh

Energy Value Units
HF -1664.5992855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8128 2.1924 2.6241 3.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2688 -183.5508 -170.2161 -4.4158 3.0446 -8.6684

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