GENERAL INFO

Title: Methoxychlor_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452793
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C16H15Cl3O2
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2150.07477841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2115 -3.6859 -4.5808 5.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7458 -153.0791 -133.1043 1.7543 -0.5952 7.0368

JOB |

Energies

Energy Value Units
SCF Done: -2150.07477841 Eh
Zero-point correction 0.273187 Eh
Thermal correction to Energy 0.293522 Eh
Thermal correction to Enthalpy 0.294467 Eh
Thermal correction to Gibbs Free Energy 0.220357 Eh
Sum of electronic and zero-point Energies -2149.801591 Eh
Sum of electronic and thermal Energies -2149.781256 Eh
Sum of electronic and thermal Enthalpies -2149.780312 Eh
Sum of electronic and thermal Free Energies -2149.854422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2115 -3.6859 -4.5808 5.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7458 -153.0791 -133.1043 1.7543 -0.5952 7.0368

JOB |

Energies

Energy Value Units
SCF Done: -2150.07477841 Eh

Energy Value Units
HF -2150.0747784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2115 -3.6859 -4.5808 5.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7458 -153.0791 -133.1043 1.7543 -0.5952 7.0368

JOB |

Energies

Energy Value Units
SCF Done: -2150.07477841 Eh

Energy Value Units
HF -2150.0747784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2115 -3.6859 -4.5808 5.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7458 -153.0791 -133.1043 1.7543 -0.5952 7.0368

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2150.14168875 Eh

Energy Value Units
HF -2150.1416888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2042 -3.6302 -4.3134 5.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3576 -151.9501 -133.0579 1.6761 -0.5660 6.6139

Report data Creative Commons License
This HTML file Creative Commons License