GENERAL INFO

Title: Quinalphos_CONF68_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387860
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H15N2O3PS
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1541.42453416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9183 0.2281 -0.6698 1.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7942 -112.3080 -137.0819 -4.5479 -3.7897 2.6940

JOB |

Energies

Energy Value Units
SCF Done: -1541.42453416 Eh
Zero-point correction 0.262428 Eh
Thermal correction to Energy 0.281486 Eh
Thermal correction to Enthalpy 0.282430 Eh
Thermal correction to Gibbs Free Energy 0.210891 Eh
Sum of electronic and zero-point Energies -1541.162106 Eh
Sum of electronic and thermal Energies -1541.143048 Eh
Sum of electronic and thermal Enthalpies -1541.142104 Eh
Sum of electronic and thermal Free Energies -1541.213643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9183 0.2281 -0.6698 1.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7942 -112.3080 -137.0819 -4.5479 -3.7897 2.6940

JOB |

Energies

Energy Value Units
SCF Done: -1541.42453416 Eh

Energy Value Units
HF -1541.4245342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9183 0.2281 -0.6698 1.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7942 -112.3080 -137.0819 -4.5479 -3.7897 2.6940

JOB |

Energies

Energy Value Units
SCF Done: -1541.42453416 Eh

Energy Value Units
HF -1541.4245342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9183 0.2281 -0.6698 1.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7942 -112.3080 -137.0819 -4.5479 -3.7897 2.6940

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1541.51953202 Eh

Energy Value Units
HF -1541.519532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0620 0.2114 -1.0057 1.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2956 -112.0841 -136.0626 -4.4606 -4.3943 2.5561

Report data Creative Commons License
This HTML file Creative Commons License