GENERAL INFO

Title: Esfenvalerate_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452634
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 UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1706.95532150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6296 3.3772 -0.7254 3.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0461 -192.0297 -175.6359 -21.8609 -4.9594 -8.3034

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Energies

Energy Value Units
SCF Done: -1706.95532150 Eh
Zero-point correction 0.409562 Eh
Thermal correction to Energy 0.436718 Eh
Thermal correction to Enthalpy 0.437662 Eh
Thermal correction to Gibbs Free Energy 0.349474 Eh
Sum of electronic and zero-point Energies -1706.545760 Eh
Sum of electronic and thermal Energies -1706.518604 Eh
Sum of electronic and thermal Enthalpies -1706.517660 Eh
Sum of electronic and thermal Free Energies -1706.605847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6296 3.3772 -0.7254 3.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0460 -192.0297 -175.6359 -21.8609 -4.9595 -8.3034

JOB |

Energies

Energy Value Units
SCF Done: -1706.95532150 Eh

Energy Value Units
HF -1706.9553215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6296 3.3772 -0.7254 3.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0460 -192.0297 -175.6359 -21.8609 -4.9595 -8.3034

JOB |

Energies

Energy Value Units
SCF Done: -1706.95532150 Eh

Energy Value Units
HF -1706.9553215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6296 3.3772 -0.7254 3.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0460 -192.0297 -175.6359 -21.8609 -4.9595 -8.3034

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1707.04671499 Eh

Energy Value Units
HF -1707.046715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6848 3.3957 -0.6425 3.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4605 -191.5186 -175.7256 -22.2942 -4.5691 -8.0989

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