GENERAL INFO

Title: Tetramethrin_1R_CONF170_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452972
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: -1095.10574915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4515 1.4522 4.3198 5.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1039 -156.2051 -145.3176 -3.4152 0.0664 2.2471

JOB |

Energies

Energy Value Units
SCF Done: -1095.10574915 Eh
Zero-point correction 0.409612 Eh
Thermal correction to Energy 0.434370 Eh
Thermal correction to Enthalpy 0.435314 Eh
Thermal correction to Gibbs Free Energy 0.351875 Eh
Sum of electronic and zero-point Energies -1094.696137 Eh
Sum of electronic and thermal Energies -1094.671379 Eh
Sum of electronic and thermal Enthalpies -1094.670435 Eh
Sum of electronic and thermal Free Energies -1094.753874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4515 1.4522 4.3198 5.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1039 -156.2051 -145.3176 -3.4152 0.0664 2.2471

JOB |

Energies

Energy Value Units
SCF Done: -1095.10574915 Eh

Energy Value Units
HF -1095.1057491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4515 1.4522 4.3198 5.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1039 -156.2051 -145.3176 -3.4152 0.0664 2.2471

JOB |

Energies

Energy Value Units
SCF Done: -1095.10574915 Eh

Energy Value Units
HF -1095.1057491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4515 1.4522 4.3198 5.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1039 -156.2051 -145.3176 -3.4152 0.0664 2.2471

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1095.17759934 Eh

Energy Value Units
HF -1095.1775993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4922 1.4657 4.3575 5.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1021 -156.0339 -145.1589 -3.4878 0.0490 2.1526

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