GENERAL INFO

Title: metazachlor_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369416
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN3O
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: -1243.09654622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4797 4.4834 -0.4536 4.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7570 -132.1185 -111.5083 16.4202 8.8850 0.0772

JOB |

Energies

Energy Value Units
SCF Done: -1243.09654622 Eh
Zero-point correction 0.281623 Eh
Thermal correction to Energy 0.299417 Eh
Thermal correction to Enthalpy 0.300361 Eh
Thermal correction to Gibbs Free Energy 0.234317 Eh
Sum of electronic and zero-point Energies -1242.814924 Eh
Sum of electronic and thermal Energies -1242.797130 Eh
Sum of electronic and thermal Enthalpies -1242.796185 Eh
Sum of electronic and thermal Free Energies -1242.862229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4797 4.4834 -0.4536 4.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7570 -132.1185 -111.5083 16.4202 8.8849 0.0772

JOB |

Energies

Energy Value Units
SCF Done: -1243.09654622 Eh

Energy Value Units
HF -1243.0965462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4797 4.4834 -0.4536 4.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7570 -132.1185 -111.5083 16.4202 8.8850 0.0771

JOB |

Energies

Energy Value Units
SCF Done: -1243.09654622 Eh

Energy Value Units
HF -1243.0965462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4797 4.4834 -0.4536 4.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7570 -132.1185 -111.5083 16.4202 8.8850 0.0771

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.15387355 Eh

Energy Value Units
HF -1243.1538736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4553 4.4184 -0.4103 4.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5635 -131.7749 -111.4406 16.1063 8.6722 0.1127

Report data Creative Commons License
This HTML file Creative Commons License