GENERAL INFO

Title: pyributicarb_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379718
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H22N2O2S
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: -1357.65589773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0880 3.7013 0.4573 4.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6126 -158.5893 -141.2453 9.8862 -0.3802 -4.3283

JOB |

Energies

Energy Value Units
SCF Done: -1357.65589773 Eh
Zero-point correction 0.369521 Eh
Thermal correction to Energy 0.392168 Eh
Thermal correction to Enthalpy 0.393112 Eh
Thermal correction to Gibbs Free Energy 0.316597 Eh
Sum of electronic and zero-point Energies -1357.286377 Eh
Sum of electronic and thermal Energies -1357.263730 Eh
Sum of electronic and thermal Enthalpies -1357.262785 Eh
Sum of electronic and thermal Free Energies -1357.339301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0880 3.7013 0.4573 4.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6126 -158.5893 -141.2453 9.8862 -0.3802 -4.3283

JOB |

Energies

Energy Value Units
SCF Done: -1357.65589773 Eh

Energy Value Units
HF -1357.6558977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0880 3.7013 0.4573 4.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6126 -158.5893 -141.2453 9.8862 -0.3802 -4.3283

JOB |

Energies

Energy Value Units
SCF Done: -1357.65589773 Eh

Energy Value Units
HF -1357.6558977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0880 3.7013 0.4573 4.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6126 -158.5893 -141.2453 9.8862 -0.3802 -4.3283

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1357.72809055 Eh

Energy Value Units
HF -1357.7280905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1037 3.7859 0.4784 4.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1147 -157.7672 -141.1735 9.3792 -0.5288 -4.2664

Report data Creative Commons License
This HTML file Creative Commons License