GENERAL INFO

Title: Tetramethrin_RS_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453001
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: -1095.10878461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4003 3.7051 2.3677 5.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3964 -138.7838 -163.3014 4.9296 -4.8055 -0.5555

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Energies

Energy Value Units
SCF Done: -1095.10878461 Eh
Zero-point correction 0.409982 Eh
Thermal correction to Energy 0.434239 Eh
Thermal correction to Enthalpy 0.435183 Eh
Thermal correction to Gibbs Free Energy 0.356022 Eh
Sum of electronic and zero-point Energies -1094.698802 Eh
Sum of electronic and thermal Energies -1094.674546 Eh
Sum of electronic and thermal Enthalpies -1094.673602 Eh
Sum of electronic and thermal Free Energies -1094.752763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4003 3.7051 2.3677 5.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3964 -138.7838 -163.3014 4.9296 -4.8055 -0.5555

JOB |

Energies

Energy Value Units
SCF Done: -1095.10878461 Eh

Energy Value Units
HF -1095.1087846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4003 3.7051 2.3677 5.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3964 -138.7838 -163.3014 4.9296 -4.8055 -0.5555

JOB |

Energies

Energy Value Units
SCF Done: -1095.10878461 Eh

Energy Value Units
HF -1095.1087846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4003 3.7051 2.3677 5.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3964 -138.7838 -163.3014 4.9296 -4.8055 -0.5555

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1095.18056280 Eh

Energy Value Units
HF -1095.1805628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3670 3.6703 2.4157 4.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3054 -138.4785 -162.9724 4.9133 -4.8747 -0.6703

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