GENERAL INFO

Title: Fenvalerate_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452681
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: -1706.95460061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0475 -2.1545 -4.2076 4.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9030 -191.6214 -188.4914 -17.3379 -1.5093 -16.9950

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Energies

Energy Value Units
SCF Done: -1706.95460061 Eh
Zero-point correction 0.409082 Eh
Thermal correction to Energy 0.436221 Eh
Thermal correction to Enthalpy 0.437165 Eh
Thermal correction to Gibbs Free Energy 0.348905 Eh
Sum of electronic and zero-point Energies -1706.545519 Eh
Sum of electronic and thermal Energies -1706.518380 Eh
Sum of electronic and thermal Enthalpies -1706.517435 Eh
Sum of electronic and thermal Free Energies -1706.605695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0475 -2.1545 -4.2076 4.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9030 -191.6214 -188.4914 -17.3379 -1.5093 -16.9950

JOB |

Energies

Energy Value Units
SCF Done: -1706.95460061 Eh

Energy Value Units
HF -1706.9546006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0475 -2.1545 -4.2076 4.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9030 -191.6214 -188.4914 -17.3379 -1.5093 -16.9950

JOB |

Energies

Energy Value Units
SCF Done: -1706.95460061 Eh

Energy Value Units
HF -1706.9546006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0475 -2.1545 -4.2076 4.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9030 -191.6214 -188.4914 -17.3379 -1.5093 -16.9950

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1707.04503947 Eh

Energy Value Units
HF -1707.0450395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 -2.2272 -4.0548 4.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1867 -191.4795 -188.2229 -17.5597 -1.6178 -16.8094

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