GENERAL INFO

Title: Tetramethrin_RR_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452984
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H25NO4
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: -1095.10837900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2308 5.3179 0.3898 5.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2598 -144.8198 -159.8741 -4.1437 4.0888 -11.5709

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Energies

Energy Value Units
SCF Done: -1095.10837900 Eh
Zero-point correction 0.409894 Eh
Thermal correction to Energy 0.434213 Eh
Thermal correction to Enthalpy 0.435157 Eh
Thermal correction to Gibbs Free Energy 0.355714 Eh
Sum of electronic and zero-point Energies -1094.698485 Eh
Sum of electronic and thermal Energies -1094.674166 Eh
Sum of electronic and thermal Enthalpies -1094.673222 Eh
Sum of electronic and thermal Free Energies -1094.752665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2308 5.3179 0.3898 5.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2598 -144.8198 -159.8741 -4.1437 4.0888 -11.5709

JOB |

Energies

Energy Value Units
SCF Done: -1095.10837900 Eh

Energy Value Units
HF -1095.108379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2308 5.3179 0.3898 5.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2598 -144.8198 -159.8741 -4.1437 4.0888 -11.5709

JOB |

Energies

Energy Value Units
SCF Done: -1095.10837900 Eh

Energy Value Units
HF -1095.108379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2308 5.3179 0.3898 5.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2598 -144.8198 -159.8741 -4.1437 4.0888 -11.5709

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1095.18022571 Eh

Energy Value Units
HF -1095.1802257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2041 5.2962 0.4368 5.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1461 -144.8004 -159.3604 -4.1557 4.1611 -11.6914

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