GENERAL INFO

Title: diethofencarb_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/273690
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: -902.118573256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7537 -3.2079 0.2081 3.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3294 -99.0904 -117.1056 5.3176 -0.1109 -0.4955

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Energies

Energy Value Units
SCF Done: -902.118573256 Eh
Zero-point correction 0.336107 Eh
Thermal correction to Energy 0.356921 Eh
Thermal correction to Enthalpy 0.357865 Eh
Thermal correction to Gibbs Free Energy 0.283695 Eh
Sum of electronic and zero-point Energies -901.782466 Eh
Sum of electronic and thermal Energies -901.761652 Eh
Sum of electronic and thermal Enthalpies -901.760708 Eh
Sum of electronic and thermal Free Energies -901.834878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7537 -3.2079 0.2081 3.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3294 -99.0904 -117.1056 5.3176 -0.1109 -0.4955

JOB |

Energies

Energy Value Units
SCF Done: -902.118573256 Eh

Energy Value Units
HF -902.1185733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7537 -3.2079 0.2081 3.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3294 -99.0904 -117.1056 5.3176 -0.1109 -0.4955

JOB |

Energies

Energy Value Units
SCF Done: -902.118573256 Eh

Energy Value Units
HF -902.1185733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7537 -3.2079 0.2081 3.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3294 -99.0904 -117.1056 5.3176 -0.1109 -0.4955

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -902.180734506 Eh

Energy Value Units
HF -902.1807345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5946 -3.1227 0.1936 3.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9552 -99.3738 -116.7150 4.5046 -0.1493 -0.4796

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