GENERAL INFO

Title: Temephos_CONF257_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387832
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H20O6P2S3
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: -2950.99090200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0082 -2.3052 5.7542 7.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3920 -187.3169 -186.2719 5.6699 35.8732 -6.4153

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Energies

Energy Value Units
SCF Done: -2950.99090200 Eh
Zero-point correction 0.347237 Eh
Thermal correction to Energy 0.377999 Eh
Thermal correction to Enthalpy 0.378944 Eh
Thermal correction to Gibbs Free Energy 0.278674 Eh
Sum of electronic and zero-point Energies -2950.643665 Eh
Sum of electronic and thermal Energies -2950.612903 Eh
Sum of electronic and thermal Enthalpies -2950.611958 Eh
Sum of electronic and thermal Free Energies -2950.712228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0082 -2.3052 5.7542 7.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3920 -187.3169 -186.2719 5.6699 35.8732 -6.4153

JOB |

Energies

Energy Value Units
SCF Done: -2950.99090200 Eh

Energy Value Units
HF -2950.990902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0082 -2.3052 5.7542 7.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3920 -187.3169 -186.2719 5.6699 35.8732 -6.4153

JOB |

Energies

Energy Value Units
SCF Done: -2950.99090200 Eh

Energy Value Units
HF -2950.990902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0082 -2.3052 5.7542 7.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3920 -187.3169 -186.2719 5.6699 35.8732 -6.4153

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2951.15344502 Eh

Energy Value Units
HF -2951.153445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0247 -2.1493 5.8680 7.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4483 -187.1329 -185.6582 4.4694 34.8447 -6.6174

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