GENERAL INFO

Title: Fenvalerate_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452674
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: -1706.94036653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5201 -2.2611 -0.8285 2.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4401 -190.2992 -182.9377 -6.0301 -6.9528 -17.9019

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Energies

Energy Value Units
SCF Done: -1706.94036653 Eh
Zero-point correction 0.409785 Eh
Thermal correction to Energy 0.437030 Eh
Thermal correction to Enthalpy 0.437975 Eh
Thermal correction to Gibbs Free Energy 0.348062 Eh
Sum of electronic and zero-point Energies -1706.530581 Eh
Sum of electronic and thermal Energies -1706.503336 Eh
Sum of electronic and thermal Enthalpies -1706.502392 Eh
Sum of electronic and thermal Free Energies -1706.592305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5201 -2.2611 -0.8285 2.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4401 -190.2992 -182.9377 -6.0301 -6.9528 -17.9019

JOB |

Energies

Energy Value Units
SCF Done: -1706.94036653 Eh

Energy Value Units
HF -1706.9403665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5201 -2.2611 -0.8285 2.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4401 -190.2992 -182.9377 -6.0301 -6.9528 -17.9019

JOB |

Energies

Energy Value Units
SCF Done: -1706.94036653 Eh

Energy Value Units
HF -1706.9403665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5201 -2.2611 -0.8285 2.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4401 -190.2992 -182.9377 -6.0301 -6.9528 -17.9019

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1707.03273696 Eh

Energy Value Units
HF -1707.032737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4483 -2.3105 -0.8812 2.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9931 -190.0095 -182.8284 -6.4056 -6.6208 -17.7022

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