GENERAL INFO

Title: Methoxychlor_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452787
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: -2150.06471557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1973 -3.0813 -2.6030 4.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8043 -150.0494 -137.7114 1.9275 -0.8959 4.8491

JOB |

Energies

Energy Value Units
SCF Done: -2150.06471557 Eh
Zero-point correction 0.273471 Eh
Thermal correction to Energy 0.293727 Eh
Thermal correction to Enthalpy 0.294672 Eh
Thermal correction to Gibbs Free Energy 0.222440 Eh
Sum of electronic and zero-point Energies -2149.791245 Eh
Sum of electronic and thermal Energies -2149.770988 Eh
Sum of electronic and thermal Enthalpies -2149.770044 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
0.1973 -3.0813 -2.6030 4.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8043 -150.0494 -137.7114 1.9275 -0.8959 4.8491

JOB |

Energies

Energy Value Units
SCF Done: -2150.06471557 Eh

Energy Value Units
HF -2150.0647156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1973 -3.0813 -2.6030 4.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8043 -150.0494 -137.7114 1.9275 -0.8959 4.8491

JOB |

Energies

Energy Value Units
SCF Done: -2150.06471557 Eh

Energy Value Units
HF -2150.0647156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1973 -3.0813 -2.6030 4.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8043 -150.0494 -137.7114 1.9275 -0.8959 4.8491

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2150.13398262 Eh

Energy Value Units
HF -2150.1339826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1856 -2.9614 -2.3780 3.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9159 -148.9845 -137.6786 1.8094 -0.8232 4.4836

Report data Creative Commons License
This HTML file Creative Commons License