GENERAL INFO

Title: Terbufos_CONF563_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387814
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: -2042.36407158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0923 -3.1438 -1.1651 6.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9904 -110.0196 -134.9939 -10.1517 -10.7530 -2.0325

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Energies

Energy Value Units
SCF Done: -2042.36407158 Eh
Zero-point correction 0.297680 Eh
Thermal correction to Energy 0.318899 Eh
Thermal correction to Enthalpy 0.319844 Eh
Thermal correction to Gibbs Free Energy 0.245337 Eh
Sum of electronic and zero-point Energies -2042.066391 Eh
Sum of electronic and thermal Energies -2042.045172 Eh
Sum of electronic and thermal Enthalpies -2042.044228 Eh
Sum of electronic and thermal Free Energies -2042.118734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0923 -3.1437 -1.1651 6.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9904 -110.0196 -134.9939 -10.1517 -10.7530 -2.0325

JOB |

Energies

Energy Value Units
SCF Done: -2042.36407158 Eh

Energy Value Units
HF -2042.3640716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0923 -3.1438 -1.1651 6.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9904 -110.0196 -134.9939 -10.1517 -10.7530 -2.0325

JOB |

Energies

Energy Value Units
SCF Done: -2042.36407158 Eh

Energy Value Units
HF -2042.3640716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0923 -3.1438 -1.1651 6.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9904 -110.0196 -134.9939 -10.1517 -10.7530 -2.0325

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2042.44383850 Eh

Energy Value Units
HF -2042.4438385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0836 -3.0993 -1.3213 6.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7936 -110.0338 -133.6296 -9.9278 -10.9355 -2.0827

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