GENERAL INFO

Title: Tetramethrin_RR_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452979
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

JOB |

Energies

Energy Value Units
SCF Done: -1095.11432361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3823 -3.9807 0.7052 4.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0905 -139.5837 -158.6375 6.7424 3.6161 7.8433

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Energies

Energy Value Units
SCF Done: -1095.11432361 Eh
Zero-point correction 0.410180 Eh
Thermal correction to Energy 0.434721 Eh
Thermal correction to Enthalpy 0.435665 Eh
Thermal correction to Gibbs Free Energy 0.353365 Eh
Sum of electronic and zero-point Energies -1094.704144 Eh
Sum of electronic and thermal Energies -1094.679603 Eh
Sum of electronic and thermal Enthalpies -1094.678658 Eh
Sum of electronic and thermal Free Energies -1094.760958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3823 -3.9807 0.7052 4.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0905 -139.5837 -158.6375 6.7424 3.6161 7.8433

JOB |

Energies

Energy Value Units
SCF Done: -1095.11432361 Eh

Energy Value Units
HF -1095.1143236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3823 -3.9807 0.7052 4.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0905 -139.5837 -158.6375 6.7424 3.6161 7.8433

JOB |

Energies

Energy Value Units
SCF Done: -1095.11432361 Eh

Energy Value Units
HF -1095.1143236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3823 -3.9807 0.7052 4.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0905 -139.5837 -158.6375 6.7424 3.6161 7.8433

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1095.18667907 Eh

Energy Value Units
HF -1095.1866791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3665 -3.9471 0.7474 4.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1941 -139.3664 -158.2288 6.7718 3.5662 7.9382

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