GENERAL INFO

Title: Esfenvalerate_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452620
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C25H22ClNO3
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: -1706.94115784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0212 2.6368 -0.6657 2.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3045 -190.0432 -177.3486 -18.7091 -3.8695 -6.7518

JOB |

Energies

Energy Value Units
SCF Done: -1706.94115784 Eh
Zero-point correction 0.410002 Eh
Thermal correction to Energy 0.437147 Eh
Thermal correction to Enthalpy 0.438091 Eh
Thermal correction to Gibbs Free Energy 0.349739 Eh
Sum of electronic and zero-point Energies -1706.531156 Eh
Sum of electronic and thermal Energies -1706.504011 Eh
Sum of electronic and thermal Enthalpies -1706.503067 Eh
Sum of electronic and thermal Free Energies -1706.591419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0212 2.6368 -0.6657 2.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3044 -190.0431 -177.3486 -18.7091 -3.8695 -6.7518

JOB |

Energies

Energy Value Units
SCF Done: -1706.94115784 Eh

Energy Value Units
HF -1706.9411578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0212 2.6368 -0.6657 2.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3044 -190.0432 -177.3486 -18.7091 -3.8695 -6.7518

JOB |

Energies

Energy Value Units
SCF Done: -1706.94115784 Eh

Energy Value Units
HF -1706.9411578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0212 2.6368 -0.6657 2.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3044 -190.0432 -177.3486 -18.7091 -3.8695 -6.7518

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1707.03327900 Eh

Energy Value Units
HF -1707.033279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0667 2.6633 -0.6098 2.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6889 -189.5516 -177.3648 -18.9627 -3.4675 -6.5290

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