GENERAL INFO

Title: Methoxychlor_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452788
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

JOB |

Energies

Energy Value Units
SCF Done: -2150.06472941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5467 -3.4046 1.5712 3.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8058 -145.8403 -136.7324 -1.3356 -3.2903 -11.1472

JOB |

Energies

Energy Value Units
SCF Done: -2150.06472941 Eh
Zero-point correction 0.273471 Eh
Thermal correction to Energy 0.293731 Eh
Thermal correction to Enthalpy 0.294675 Eh
Thermal correction to Gibbs Free Energy 0.222454 Eh
Sum of electronic and zero-point Energies -2149.791258 Eh
Sum of electronic and thermal Energies -2149.770999 Eh
Sum of electronic and thermal Enthalpies -2149.770054 Eh
Sum of electronic and thermal Free Energies -2149.842276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5467 -3.4046 1.5712 3.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8058 -145.8403 -136.7324 -1.3356 -3.2903 -11.1472

JOB |

Energies

Energy Value Units
SCF Done: -2150.06472941 Eh

Energy Value Units
HF -2150.0647294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5467 -3.4046 1.5712 3.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8058 -145.8403 -136.7324 -1.3356 -3.2903 -11.1472

JOB |

Energies

Energy Value Units
SCF Done: -2150.06472941 Eh

Energy Value Units
HF -2150.0647294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5467 -3.4046 1.5712 3.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8058 -145.8403 -136.7324 -1.3356 -3.2903 -11.1472

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2150.13395109 Eh

Energy Value Units
HF -2150.1339511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4960 -3.2648 1.4569 3.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1027 -145.0911 -136.7782 -1.1842 -3.0190 -10.2840

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