GENERAL INFO

Title: pyrazophos_CONF266_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398426
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: -1825.94652466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4243 2.3090 -0.9828 2.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7144 -141.4277 -164.8691 -19.6334 -6.8187 -0.1200

JOB |

Energies

Energy Value Units
SCF Done: -1825.94652466 Eh
Zero-point correction 0.342896 Eh
Thermal correction to Energy 0.368678 Eh
Thermal correction to Enthalpy 0.369622 Eh
Thermal correction to Gibbs Free Energy 0.282514 Eh
Sum of electronic and zero-point Energies -1825.603629 Eh
Sum of electronic and thermal Energies -1825.577847 Eh
Sum of electronic and thermal Enthalpies -1825.576903 Eh
Sum of electronic and thermal Free Energies -1825.664010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4243 2.3090 -0.9828 2.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7144 -141.4277 -164.8691 -19.6334 -6.8187 -0.1200

JOB |

Energies

Energy Value Units
SCF Done: -1825.94652466 Eh

Energy Value Units
HF -1825.9465247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4243 2.3090 -0.9828 2.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7144 -141.4277 -164.8691 -19.6334 -6.8187 -0.1200

JOB |

Energies

Energy Value Units
SCF Done: -1825.94652466 Eh

Energy Value Units
HF -1825.9465247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4243 2.3090 -0.9828 2.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7144 -141.4277 -164.8691 -19.6334 -6.8187 -0.1200

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1826.06199468 Eh

Energy Value Units
HF -1826.0619947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6036 2.3466 -1.2255 2.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4422 -140.9975 -163.8778 -19.4924 -7.7187 -0.1358

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