GENERAL INFO

Title: Etofenprox_CONF312_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452647
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C25H28O3
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: -1195.56795138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1323 -2.5005 3.4975 4.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1247 -173.1453 -168.5830 1.7087 1.3056 1.1399

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Energies

Energy Value Units
SCF Done: -1195.56795138 Eh
Zero-point correction 0.471380 Eh
Thermal correction to Energy 0.497362 Eh
Thermal correction to Enthalpy 0.498306 Eh
Thermal correction to Gibbs Free Energy 0.413636 Eh
Sum of electronic and zero-point Energies -1195.096571 Eh
Sum of electronic and thermal Energies -1195.070589 Eh
Sum of electronic and thermal Enthalpies -1195.069645 Eh
Sum of electronic and thermal Free Energies -1195.154315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1323 -2.5005 3.4975 4.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1247 -173.1453 -168.5830 1.7087 1.3056 1.1399

JOB |

Energies

Energy Value Units
SCF Done: -1195.56795138 Eh

Energy Value Units
HF -1195.5679514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1323 -2.5005 3.4975 4.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1247 -173.1453 -168.5830 1.7087 1.3056 1.1399

JOB |

Energies

Energy Value Units
SCF Done: -1195.56795138 Eh

Energy Value Units
HF -1195.5679514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1323 -2.5005 3.4975 4.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1247 -173.1453 -168.5830 1.7087 1.3056 1.1399

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1195.64937942 Eh

Energy Value Units
HF -1195.6493794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9812 -2.4015 3.2599 4.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7028 -172.6002 -168.1798 1.5810 1.4526 1.2349

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