GENERAL INFO

Title: pyrazophos_CONF273_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398423
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H20N3O5PS
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: -1825.94586484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3278 0.7410 3.5596 4.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2635 -159.6160 -152.0813 -36.6226 -11.1660 -9.4587

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Energies

Energy Value Units
SCF Done: -1825.94586484 Eh
Zero-point correction 0.343049 Eh
Thermal correction to Energy 0.368673 Eh
Thermal correction to Enthalpy 0.369617 Eh
Thermal correction to Gibbs Free Energy 0.283567 Eh
Sum of electronic and zero-point Energies -1825.602816 Eh
Sum of electronic and thermal Energies -1825.577192 Eh
Sum of electronic and thermal Enthalpies -1825.576247 Eh
Sum of electronic and thermal Free Energies -1825.662298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3278 0.7410 3.5596 4.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2635 -159.6160 -152.0813 -36.6226 -11.1660 -9.4587

JOB |

Energies

Energy Value Units
SCF Done: -1825.94586484 Eh

Energy Value Units
HF -1825.9458648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3278 0.7410 3.5596 4.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2635 -159.6160 -152.0813 -36.6226 -11.1660 -9.4587

JOB |

Energies

Energy Value Units
SCF Done: -1825.94586484 Eh

Energy Value Units
HF -1825.9458648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3278 0.7410 3.5596 4.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2635 -159.6160 -152.0813 -36.6226 -11.1660 -9.4587

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1826.06161427 Eh

Energy Value Units
HF -1826.0616143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2839 0.7592 3.4152 4.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8830 -158.7156 -151.2392 -36.6348 -10.8919 -9.0744

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