GENERAL INFO

Title: esprocarb_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369536
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H23NOS
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: -1113.92799232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1978 0.3910 -3.4462 4.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4413 -114.9268 -121.4814 -1.6574 0.8625 1.4806

JOB |

Energies

Energy Value Units
SCF Done: -1113.92799232 Eh
Zero-point correction 0.353833 Eh
Thermal correction to Energy 0.373501 Eh
Thermal correction to Enthalpy 0.374445 Eh
Thermal correction to Gibbs Free Energy 0.304211 Eh
Sum of electronic and zero-point Energies -1113.574159 Eh
Sum of electronic and thermal Energies -1113.554492 Eh
Sum of electronic and thermal Enthalpies -1113.553547 Eh
Sum of electronic and thermal Free Energies -1113.623781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1978 0.3910 -3.4462 4.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4413 -114.9268 -121.4814 -1.6574 0.8625 1.4806

JOB |

Energies

Energy Value Units
SCF Done: -1113.92799232 Eh

Energy Value Units
HF -1113.9279923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1978 0.3910 -3.4462 4.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4413 -114.9268 -121.4814 -1.6574 0.8625 1.4806

JOB |

Energies

Energy Value Units
SCF Done: -1113.92799232 Eh

Energy Value Units
HF -1113.9279923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1978 0.3910 -3.4462 4.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4413 -114.9268 -121.4814 -1.6574 0.8625 1.4806

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1113.98015225 Eh

Energy Value Units
HF -1113.9801522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1782 0.3364 -3.4105 4.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4649 -114.8521 -121.2144 -1.6550 0.9928 1.4685

Report data Creative Commons License
This HTML file Creative Commons License