GENERAL INFO

Title: Terbufos_CONF660_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387813
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

JOB |

Energies

Energy Value Units
SCF Done: -2042.36326012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0550 0.8521 3.1618 5.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0620 -116.4858 -131.8599 -17.4316 7.9577 -2.9889

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Energies

Energy Value Units
SCF Done: -2042.36326012 Eh
Zero-point correction 0.298184 Eh
Thermal correction to Energy 0.319109 Eh
Thermal correction to Enthalpy 0.320053 Eh
Thermal correction to Gibbs Free Energy 0.247738 Eh
Sum of electronic and zero-point Energies -2042.065076 Eh
Sum of electronic and thermal Energies -2042.044151 Eh
Sum of electronic and thermal Enthalpies -2042.043207 Eh
Sum of electronic and thermal Free Energies -2042.115522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0550 0.8521 3.1618 5.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0620 -116.4858 -131.8599 -17.4316 7.9577 -2.9889

JOB |

Energies

Energy Value Units
SCF Done: -2042.36326012 Eh

Energy Value Units
HF -2042.3632601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0550 0.8521 3.1618 5.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0620 -116.4858 -131.8599 -17.4316 7.9577 -2.9889

JOB |

Energies

Energy Value Units
SCF Done: -2042.36326012 Eh

Energy Value Units
HF -2042.3632601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0550 0.8521 3.1618 5.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0620 -116.4858 -131.8599 -17.4316 7.9577 -2.9889

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2042.44269011 Eh

Energy Value Units
HF -2042.4426901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1056 0.8265 3.2812 5.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0205 -116.2611 -130.5116 -16.9077 8.1883 -2.7161

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