GENERAL INFO

Title: Benfuracarb_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388774
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: -1664.50445088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8674 1.3715 3.0904 3.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9643 -180.6564 -176.5083 -3.3998 1.7253 -11.7890

JOB |

Energies

Energy Value Units
SCF Done: -1664.50445088 Eh
Zero-point correction 0.483149 Eh
Thermal correction to Energy 0.513375 Eh
Thermal correction to Enthalpy 0.514319 Eh
Thermal correction to Gibbs Free Energy 0.421229 Eh
Sum of electronic and zero-point Energies -1664.021302 Eh
Sum of electronic and thermal Energies -1663.991076 Eh
Sum of electronic and thermal Enthalpies -1663.990132 Eh
Sum of electronic and thermal Free Energies -1664.083222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8674 1.3715 3.0904 3.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9643 -180.6564 -176.5083 -3.3998 1.7253 -11.7890

JOB |

Energies

Energy Value Units
SCF Done: -1664.50445088 Eh

Energy Value Units
HF -1664.5044509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8674 1.3715 3.0904 3.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9643 -180.6564 -176.5083 -3.3998 1.7253 -11.7890

JOB |

Energies

Energy Value Units
SCF Done: -1664.50445088 Eh

Energy Value Units
HF -1664.5044509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8674 1.3715 3.0904 3.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9643 -180.6564 -176.5083 -3.3998 1.7253 -11.7890

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1664.60053935 Eh

Energy Value Units
HF -1664.6005394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7334 1.4204 3.0149 3.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6896 -180.1517 -176.3511 -3.2714 1.8334 -11.7585

Report data Creative Commons License
This HTML file Creative Commons License