GENERAL INFO

Title: Terbufos_CONF549_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387815
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H21O2PS3
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: -2042.36408072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1399 -3.1318 -1.0834 6.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0947 -110.0217 -134.9549 -10.4721 -10.7335 -2.2394

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Energies

Energy Value Units
SCF Done: -2042.36408072 Eh
Zero-point correction 0.297785 Eh
Thermal correction to Energy 0.318972 Eh
Thermal correction to Enthalpy 0.319916 Eh
Thermal correction to Gibbs Free Energy 0.245627 Eh
Sum of electronic and zero-point Energies -2042.066296 Eh
Sum of electronic and thermal Energies -2042.045109 Eh
Sum of electronic and thermal Enthalpies -2042.044164 Eh
Sum of electronic and thermal Free Energies -2042.118453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1399 -3.1318 -1.0834 6.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0947 -110.0217 -134.9549 -10.4721 -10.7335 -2.2394

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Energies

Energy Value Units
SCF Done: -2042.36408072 Eh

Energy Value Units
HF -2042.3640807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1399 -3.1318 -1.0834 6.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0947 -110.0217 -134.9549 -10.4721 -10.7335 -2.2394

JOB |

Energies

Energy Value Units
SCF Done: -2042.36408072 Eh

Energy Value Units
HF -2042.3640807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1399 -3.1318 -1.0834 6.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0947 -110.0217 -134.9549 -10.4721 -10.7335 -2.2394

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2042.44384240 Eh

Energy Value Units
HF -2042.4438424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1314 -3.0874 -1.2415 6.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9107 -110.0372 -133.5878 -10.2391 -10.9076 -2.2791

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