GENERAL INFO

Title: etobenzanid_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379823
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15Cl2NO3
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: -1819.91823595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7993 -1.7984 -1.6742 4.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1932 -146.6172 -144.5699 -16.1102 -2.1387 -1.6892

JOB |

Energies

Energy Value Units
SCF Done: -1819.91823595 Eh
Zero-point correction 0.282311 Eh
Thermal correction to Energy 0.303012 Eh
Thermal correction to Enthalpy 0.303957 Eh
Thermal correction to Gibbs Free Energy 0.228539 Eh
Sum of electronic and zero-point Energies -1819.635925 Eh
Sum of electronic and thermal Energies -1819.615224 Eh
Sum of electronic and thermal Enthalpies -1819.614279 Eh
Sum of electronic and thermal Free Energies -1819.689697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7993 -1.7984 -1.6742 4.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1932 -146.6172 -144.5699 -16.1102 -2.1387 -1.6892

JOB |

Energies

Energy Value Units
SCF Done: -1819.91823595 Eh

Energy Value Units
HF -1819.918236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7993 -1.7984 -1.6742 4.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1932 -146.6172 -144.5699 -16.1102 -2.1387 -1.6892

JOB |

Energies

Energy Value Units
SCF Done: -1819.91823595 Eh

Energy Value Units
HF -1819.918236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7993 -1.7984 -1.6742 4.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1932 -146.6172 -144.5699 -16.1102 -2.1387 -1.6892

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1819.99196027 Eh

Energy Value Units
HF -1819.9919603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8402 -1.7922 -1.6422 4.5449

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1750 -146.4010 -143.8424 -15.7164 -2.0333 -1.6670

Report data Creative Commons License
This HTML file Creative Commons License