GENERAL INFO

Title: diethofencarb_CONF100_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397358
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H21NO4
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: -902.117350825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0830 1.3159 1.2692 2.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7493 -100.6529 -115.7055 24.2168 4.4735 -3.4230

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Energies

Energy Value Units
SCF Done: -902.117350825 Eh
Zero-point correction 0.336414 Eh
Thermal correction to Energy 0.357023 Eh
Thermal correction to Enthalpy 0.357967 Eh
Thermal correction to Gibbs Free Energy 0.285388 Eh
Sum of electronic and zero-point Energies -901.780937 Eh
Sum of electronic and thermal Energies -901.760328 Eh
Sum of electronic and thermal Enthalpies -901.759384 Eh
Sum of electronic and thermal Free Energies -901.831963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0830 1.3159 1.2692 2.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7493 -100.6529 -115.7055 24.2168 4.4735 -3.4230

JOB |

Energies

Energy Value Units
SCF Done: -902.117350825 Eh

Energy Value Units
HF -902.1173508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0830 1.3159 1.2692 2.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7493 -100.6529 -115.7055 24.2168 4.4735 -3.4230

JOB |

Energies

Energy Value Units
SCF Done: -902.117350825 Eh

Energy Value Units
HF -902.1173508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0830 1.3159 1.2692 2.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7493 -100.6529 -115.7055 24.2168 4.4735 -3.4230

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -902.179355479 Eh

Energy Value Units
HF -902.1793555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2483 1.4629 1.2704 2.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6638 -100.9633 -115.3822 23.5099 4.4849 -3.3458

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