GENERAL INFO

Title: Azinphos-ethyl_CONF275_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388819
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16N3O3PS2
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: -1994.98922068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4954 4.2329 -0.3112 8.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1326 -142.3798 -145.8836 3.7502 15.9953 5.9050

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Energies

Energy Value Units
SCF Done: -1994.98922068 Eh
Zero-point correction 0.281321 Eh
Thermal correction to Energy 0.302798 Eh
Thermal correction to Enthalpy 0.303743 Eh
Thermal correction to Gibbs Free Energy 0.229576 Eh
Sum of electronic and zero-point Energies -1994.707900 Eh
Sum of electronic and thermal Energies -1994.686422 Eh
Sum of electronic and thermal Enthalpies -1994.685478 Eh
Sum of electronic and thermal Free Energies -1994.759645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4954 4.2329 -0.3112 8.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1326 -142.3798 -145.8836 3.7502 15.9953 5.9050

JOB |

Energies

Energy Value Units
SCF Done: -1994.98922068 Eh

Energy Value Units
HF -1994.9892207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4954 4.2329 -0.3112 8.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1326 -142.3798 -145.8836 3.7502 15.9953 5.9050

JOB |

Energies

Energy Value Units
SCF Done: -1994.98922068 Eh

Energy Value Units
HF -1994.9892207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4954 4.2329 -0.3112 8.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1326 -142.3798 -145.8836 3.7502 15.9953 5.9050

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1995.08777099 Eh

Energy Value Units
HF -1995.087771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4224 4.0593 -0.4091 8.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4803 -141.6033 -145.2087 3.7533 16.0540 5.8713

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