GENERAL INFO

Title: Tetramethrin_RR_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452987
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: -1095.10828913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9452 5.4466 0.7989 6.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8097 -142.9341 -162.8529 -1.4983 6.9266 -9.0120

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Energies

Energy Value Units
SCF Done: -1095.10828913 Eh
Zero-point correction 0.409918 Eh
Thermal correction to Energy 0.434220 Eh
Thermal correction to Enthalpy 0.435164 Eh
Thermal correction to Gibbs Free Energy 0.355619 Eh
Sum of electronic and zero-point Energies -1094.698371 Eh
Sum of electronic and thermal Energies -1094.674069 Eh
Sum of electronic and thermal Enthalpies -1094.673125 Eh
Sum of electronic and thermal Free Energies -1094.752670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9452 5.4466 0.7989 6.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8097 -142.9341 -162.8529 -1.4983 6.9266 -9.0120

JOB |

Energies

Energy Value Units
SCF Done: -1095.10828913 Eh

Energy Value Units
HF -1095.1082891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9452 5.4466 0.7989 6.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8097 -142.9341 -162.8529 -1.4983 6.9266 -9.0120

JOB |

Energies

Energy Value Units
SCF Done: -1095.10828913 Eh

Energy Value Units
HF -1095.1082891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9452 5.4466 0.7989 6.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8097 -142.9341 -162.8529 -1.4983 6.9266 -9.0120

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1095.18007137 Eh

Energy Value Units
HF -1095.1800714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9248 5.4254 0.8430 6.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6943 -142.9300 -162.3250 -1.4999 6.9695 -9.1667

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