GENERAL INFO

Title: Dimethylvinphos_Z_CONF113_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388524
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
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: -2410.31921363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7410 -0.1168 3.9131 3.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6868 -125.8575 -140.3875 4.6551 -9.8437 -11.9683

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Energies

Energy Value Units
SCF Done: -2410.31921363 Eh
Zero-point correction 0.190080 Eh
Thermal correction to Energy 0.209724 Eh
Thermal correction to Enthalpy 0.210668 Eh
Thermal correction to Gibbs Free Energy 0.138659 Eh
Sum of electronic and zero-point Energies -2410.129133 Eh
Sum of electronic and thermal Energies -2410.109490 Eh
Sum of electronic and thermal Enthalpies -2410.108545 Eh
Sum of electronic and thermal Free Energies -2410.180555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7410 -0.1168 3.9131 3.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6868 -125.8575 -140.3875 4.6551 -9.8437 -11.9683

JOB |

Energies

Energy Value Units
SCF Done: -2410.31921364 Eh

Energy Value Units
HF -2410.3192136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7410 -0.1168 3.9131 3.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6868 -125.8575 -140.3875 4.6551 -9.8437 -11.9683

JOB |

Energies

Energy Value Units
SCF Done: -2410.31921363 Eh

Energy Value Units
HF -2410.3192136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7410 -0.1168 3.9131 3.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6868 -125.8575 -140.3875 4.6551 -9.8437 -11.9683

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2410.42392350 Eh

Energy Value Units
HF -2410.4239235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7890 -0.2755 3.9387 4.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6993 -124.8985 -139.6393 5.0514 -10.0265 -11.6293

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