GENERAL INFO

Title: Esfenvalerate_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452630
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1706.95505793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1120 3.6031 -0.7678 3.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6566 -194.5757 -176.3790 -22.2991 -5.6103 -8.4796

JOB |

Energies

Energy Value Units
SCF Done: -1706.95505793 Eh
Zero-point correction 0.409427 Eh
Thermal correction to Energy 0.436521 Eh
Thermal correction to Enthalpy 0.437465 Eh
Thermal correction to Gibbs Free Energy 0.349683 Eh
Sum of electronic and zero-point Energies -1706.545631 Eh
Sum of electronic and thermal Energies -1706.518537 Eh
Sum of electronic and thermal Enthalpies -1706.517593 Eh
Sum of electronic and thermal Free Energies -1706.605375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1120 3.6031 -0.7679 3.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6566 -194.5757 -176.3790 -22.2991 -5.6103 -8.4796

JOB |

Energies

Energy Value Units
SCF Done: -1706.95505793 Eh

Energy Value Units
HF -1706.9550579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1120 3.6031 -0.7679 3.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6566 -194.5757 -176.3790 -22.2991 -5.6103 -8.4796

JOB |

Energies

Energy Value Units
SCF Done: -1706.95505793 Eh

Energy Value Units
HF -1706.9550579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1120 3.6031 -0.7679 3.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6566 -194.5757 -176.3790 -22.2991 -5.6103 -8.4796

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1707.04546625 Eh

Energy Value Units
HF -1707.0454662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1601 3.5934 -0.6714 3.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0606 -194.0483 -176.4731 -22.7543 -5.2783 -8.3301

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