GENERAL INFO

Title: Tetramethrin_RR_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452988
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: -1095.10702509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9331 -5.0495 1.8263 5.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8400 -136.8936 -161.9920 7.9193 1.4883 5.9344

JOB |

Energies

Energy Value Units
SCF Done: -1095.10702509 Eh
Zero-point correction 0.409979 Eh
Thermal correction to Energy 0.434322 Eh
Thermal correction to Enthalpy 0.435267 Eh
Thermal correction to Gibbs Free Energy 0.354956 Eh
Sum of electronic and zero-point Energies -1094.697046 Eh
Sum of electronic and thermal Energies -1094.672703 Eh
Sum of electronic and thermal Enthalpies -1094.671759 Eh
Sum of electronic and thermal Free Energies -1094.752069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9331 -5.0495 1.8263 5.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8400 -136.8936 -161.9920 7.9193 1.4883 5.9344

JOB |

Energies

Energy Value Units
SCF Done: -1095.10702509 Eh

Energy Value Units
HF -1095.1070251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9331 -5.0495 1.8263 5.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8400 -136.8936 -161.9920 7.9193 1.4884 5.9344

JOB |

Energies

Energy Value Units
SCF Done: -1095.10702509 Eh

Energy Value Units
HF -1095.1070251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9331 -5.0495 1.8263 5.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8400 -136.8936 -161.9920 7.9193 1.4884 5.9344

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1095.17907515 Eh

Energy Value Units
HF -1095.1790751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9342 -4.9940 1.8694 5.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8099 -136.5850 -161.6681 7.9802 1.4449 6.0593

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