GENERAL INFO

Title: Esfenvalerate_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452623
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: -1706.94115785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0224 2.6367 -0.6669 2.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3218 -190.0326 -177.3436 -18.7107 -3.8715 -6.7492

JOB |

Energies

Energy Value Units
SCF Done: -1706.94115785 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 0.349736 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 -1706.591422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0224 2.6367 -0.6669 2.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3218 -190.0326 -177.3436 -18.7107 -3.8715 -6.7492

JOB |

Energies

Energy Value Units
SCF Done: -1706.94115785 Eh

Energy Value Units
HF -1706.9411579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0224 2.6367 -0.6669 2.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3218 -190.0326 -177.3436 -18.7107 -3.8715 -6.7492

JOB |

Energies

Energy Value Units
SCF Done: -1706.94115785 Eh

Energy Value Units
HF -1706.9411579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0224 2.6367 -0.6669 2.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3218 -190.0326 -177.3436 -18.7107 -3.8715 -6.7492

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1707.03327881 Eh

Energy Value Units
HF -1707.0332788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0681 2.6633 -0.6109 2.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7056 -189.5413 -177.3601 -18.9643 -3.4696 -6.5265

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