GENERAL INFO

Title: Benfuracarb_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388776
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: -1664.50391661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9920 1.0426 3.2064 3.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9091 -176.8859 -178.6738 -1.7883 3.4272 -11.3472

JOB |

Energies

Energy Value Units
SCF Done: -1664.50391661 Eh
Zero-point correction 0.483079 Eh
Thermal correction to Energy 0.513259 Eh
Thermal correction to Enthalpy 0.514203 Eh
Thermal correction to Gibbs Free Energy 0.421421 Eh
Sum of electronic and zero-point Energies -1664.020838 Eh
Sum of electronic and thermal Energies -1663.990658 Eh
Sum of electronic and thermal Enthalpies -1663.989714 Eh
Sum of electronic and thermal Free Energies -1664.082495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9920 1.0426 3.2064 3.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9091 -176.8859 -178.6738 -1.7883 3.4272 -11.3472

JOB |

Energies

Energy Value Units
SCF Done: -1664.50391661 Eh

Energy Value Units
HF -1664.5039166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9920 1.0426 3.2064 3.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9091 -176.8859 -178.6738 -1.7883 3.4272 -11.3472

JOB |

Energies

Energy Value Units
SCF Done: -1664.50391661 Eh

Energy Value Units
HF -1664.5039166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9920 1.0426 3.2064 3.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9091 -176.8859 -178.6738 -1.7883 3.4272 -11.3472

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1664.59983092 Eh

Energy Value Units
HF -1664.5998309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8553 1.1113 3.1525 3.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6980 -176.3674 -178.5197 -1.6947 3.5125 -11.2488

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