GENERAL INFO

Title: metazachlor_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369419
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

JOB |

Energies

Energy Value Units
SCF Done: -1243.07434387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4108 1.8151 -0.9898 2.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6304 -126.5276 -112.6789 -5.9019 -6.1273 -2.1536

JOB |

Energies

Energy Value Units
SCF Done: -1243.07434387 Eh
Zero-point correction 0.281863 Eh
Thermal correction to Energy 0.299725 Eh
Thermal correction to Enthalpy 0.300669 Eh
Thermal correction to Gibbs Free Energy 0.234695 Eh
Sum of electronic and zero-point Energies -1242.792481 Eh
Sum of electronic and thermal Energies -1242.774619 Eh
Sum of electronic and thermal Enthalpies -1242.773675 Eh
Sum of electronic and thermal Free Energies -1242.839649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4108 1.8151 -0.9898 2.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6304 -126.5276 -112.6789 -5.9019 -6.1273 -2.1536

JOB |

Energies

Energy Value Units
SCF Done: -1243.07434387 Eh

Energy Value Units
HF -1243.0743439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4108 1.8151 -0.9898 2.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6304 -126.5276 -112.6789 -5.9019 -6.1273 -2.1536

JOB |

Energies

Energy Value Units
SCF Done: -1243.07434387 Eh

Energy Value Units
HF -1243.0743439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4108 1.8151 -0.9898 2.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6303 -126.5276 -112.6789 -5.9019 -6.1273 -2.1536

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1243.13263235 Eh

Energy Value Units
HF -1243.1326323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4385 1.7527 -0.9585 2.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2992 -126.1916 -112.6120 -5.5762 -5.8326 -2.0385

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