GENERAL INFO

Title: Tetramethrin_1R_CONF169_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452971
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: -1095.10574909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4515 1.4508 4.3189 5.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0959 -156.2051 -145.3176 -3.4156 0.0689 2.2475

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Energies

Energy Value Units
SCF Done: -1095.10574909 Eh
Zero-point correction 0.409612 Eh
Thermal correction to Energy 0.434369 Eh
Thermal correction to Enthalpy 0.435314 Eh
Thermal correction to Gibbs Free Energy 0.351881 Eh
Sum of electronic and zero-point Energies -1094.696137 Eh
Sum of electronic and thermal Energies -1094.671380 Eh
Sum of electronic and thermal Enthalpies -1094.670436 Eh
Sum of electronic and thermal Free Energies -1094.753868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4515 1.4508 4.3189 5.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0959 -156.2051 -145.3176 -3.4156 0.0689 2.2475

JOB |

Energies

Energy Value Units
SCF Done: -1095.10574909 Eh

Energy Value Units
HF -1095.1057491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4515 1.4508 4.3189 5.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0959 -156.2051 -145.3176 -3.4156 0.0689 2.2475

JOB |

Energies

Energy Value Units
SCF Done: -1095.10574909 Eh

Energy Value Units
HF -1095.1057491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4515 1.4508 4.3189 5.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0959 -156.2051 -145.3176 -3.4156 0.0689 2.2475

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1095.17759926 Eh

Energy Value Units
HF -1095.1775993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4921 1.4643 4.3566 5.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0943 -156.0337 -145.1589 -3.4881 0.0513 2.1530

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