GENERAL INFO

Title: Methoxychlor_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452789
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: -2150.06472932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5456 -3.4046 1.5720 3.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7984 -145.8406 -136.7344 1.3304 3.2837 -11.1550

JOB |

Energies

Energy Value Units
SCF Done: -2150.06472932 Eh
Zero-point correction 0.273471 Eh
Thermal correction to Energy 0.293730 Eh
Thermal correction to Enthalpy 0.294674 Eh
Thermal correction to Gibbs Free Energy 0.222458 Eh
Sum of electronic and zero-point Energies -2149.791258 Eh
Sum of electronic and thermal Energies -2149.771000 Eh
Sum of electronic and thermal Enthalpies -2149.770055 Eh
Sum of electronic and thermal Free Energies -2149.842271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5456 -3.4046 1.5720 3.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7984 -145.8406 -136.7344 1.3304 3.2837 -11.1550

JOB |

Energies

Energy Value Units
SCF Done: -2150.06472932 Eh

Energy Value Units
HF -2150.0647293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5456 -3.4046 1.5720 3.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7984 -145.8406 -136.7344 1.3304 3.2837 -11.1550

JOB |

Energies

Energy Value Units
SCF Done: -2150.06472932 Eh

Energy Value Units
HF -2150.0647293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5456 -3.4046 1.5720 3.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7984 -145.8406 -136.7344 1.3304 3.2837 -11.1550

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2150.13394909 Eh

Energy Value Units
HF -2150.1339491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4951 -3.2649 1.4575 3.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0954 -145.0914 -136.7801 1.1793 3.0130 -10.2913

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