GENERAL INFO

Title: tefuryltrione_CONF249_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377535
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23ClO7S
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: -2161.37553304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5746 9.8920 -0.7812 13.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3728 -197.2733 -180.7148 -7.7857 -11.5864 4.5561

JOB |

Energies

Energy Value Units
SCF Done: -2161.37553304 Eh
Zero-point correction 0.407970 Eh
Thermal correction to Energy 0.435836 Eh
Thermal correction to Enthalpy 0.436780 Eh
Thermal correction to Gibbs Free Energy 0.345980 Eh
Sum of electronic and zero-point Energies -2160.967563 Eh
Sum of electronic and thermal Energies -2160.939697 Eh
Sum of electronic and thermal Enthalpies -2160.938753 Eh
Sum of electronic and thermal Free Energies -2161.029553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5746 9.8920 -0.7812 13.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3728 -197.2733 -180.7148 -7.7857 -11.5864 4.5561

JOB |

Energies

Energy Value Units
SCF Done: -2161.37553304 Eh

Energy Value Units
HF -2161.375533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5746 9.8920 -0.7812 13.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3728 -197.2733 -180.7148 -7.7857 -11.5864 4.5561

JOB |

Energies

Energy Value Units
SCF Done: -2161.37553304 Eh

Energy Value Units
HF -2161.375533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5746 9.8920 -0.7812 13.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3728 -197.2733 -180.7148 -7.7857 -11.5864 4.5561

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2161.51162586 Eh

Energy Value Units
HF -2161.5116259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3808 9.5843 -0.7739 12.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4316 -195.8348 -180.0700 -7.0949 -11.3614 4.4417

Report data Creative Commons License
This HTML file Creative Commons License