GENERAL INFO

Title: Tetramethrin_RS_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452994
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1095.11496506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2224 3.3105 1.9721 4.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9245 -139.3312 -162.1593 5.0431 -4.0298 -0.4436

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Energies

Energy Value Units
SCF Done: -1095.11496506 Eh
Zero-point correction 0.410179 Eh
Thermal correction to Energy 0.434490 Eh
Thermal correction to Enthalpy 0.435434 Eh
Thermal correction to Gibbs Free Energy 0.355824 Eh
Sum of electronic and zero-point Energies -1094.704786 Eh
Sum of electronic and thermal Energies -1094.680475 Eh
Sum of electronic and thermal Enthalpies -1094.679531 Eh
Sum of electronic and thermal Free Energies -1094.759141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2224 3.3105 1.9721 4.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9245 -139.3312 -162.1593 5.0431 -4.0298 -0.4436

JOB |

Energies

Energy Value Units
SCF Done: -1095.11496506 Eh

Energy Value Units
HF -1095.1149651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2224 3.3105 1.9720 4.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9245 -139.3312 -162.1593 5.0431 -4.0298 -0.4436

JOB |

Energies

Energy Value Units
SCF Done: -1095.11496506 Eh

Energy Value Units
HF -1095.1149651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2224 3.3105 1.9720 4.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9245 -139.3312 -162.1593 5.0431 -4.0298 -0.4436

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1095.18706537 Eh

Energy Value Units
HF -1095.1870654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1797 3.2803 2.0140 4.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8778 -139.0684 -161.8060 5.0313 -4.0884 -0.5545

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