GENERAL INFO

Title: Bensultap_CONF215_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343347
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H21NO4S4
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: -2609.20277520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6294 5.8587 11.5280 16.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3484 -166.7031 -193.5941 -6.4483 2.1208 -10.1151

JOB |

Energies

Energy Value Units
SCF Done: -2609.20277520 Eh
Zero-point correction 0.361970 Eh
Thermal correction to Energy 0.388663 Eh
Thermal correction to Enthalpy 0.389607 Eh
Thermal correction to Gibbs Free Energy 0.302037 Eh
Sum of electronic and zero-point Energies -2608.840805 Eh
Sum of electronic and thermal Energies -2608.814112 Eh
Sum of electronic and thermal Enthalpies -2608.813168 Eh
Sum of electronic and thermal Free Energies -2608.900738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6294 5.8587 11.5280 16.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3484 -166.7031 -193.5941 -6.4483 2.1208 -10.1151

JOB |

Energies

Energy Value Units
SCF Done: -2609.20277520 Eh

Energy Value Units
HF -2609.2027752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6294 5.8587 11.5280 16.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3484 -166.7031 -193.5941 -6.4483 2.1208 -10.1151

JOB |

Energies

Energy Value Units
SCF Done: -2609.20277520 Eh

Energy Value Units
HF -2609.2027752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6294 5.8587 11.5280 16.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3484 -166.7031 -193.5941 -6.4483 2.1208 -10.1151

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2609.37830619 Eh

Energy Value Units
HF -2609.3783062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2737 5.5884 11.2055 15.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4981 -165.8845 -191.8956 -6.3419 1.7672 -9.6871

Report data Creative Commons License
This HTML file Creative Commons License