GENERAL INFO

Title: Dimethylvinphos_E_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388544
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -2410.32488593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0476 -2.5120 2.6116 3.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1129 -127.1331 -138.1185 0.2073 -17.7510 -4.6845

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Energies

Energy Value Units
SCF Done: -2410.32488593 Eh
Zero-point correction 0.190290 Eh
Thermal correction to Energy 0.209797 Eh
Thermal correction to Enthalpy 0.210741 Eh
Thermal correction to Gibbs Free Energy 0.140012 Eh
Sum of electronic and zero-point Energies -2410.134596 Eh
Sum of electronic and thermal Energies -2410.115089 Eh
Sum of electronic and thermal Enthalpies -2410.114145 Eh
Sum of electronic and thermal Free Energies -2410.184874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0476 -2.5120 2.6116 3.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1129 -127.1331 -138.1185 0.2073 -17.7510 -4.6845

JOB |

Energies

Energy Value Units
SCF Done: -2410.32488593 Eh

Energy Value Units
HF -2410.3248859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0476 -2.5120 2.6116 3.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1129 -127.1331 -138.1185 0.2073 -17.7510 -4.6845

JOB |

Energies

Energy Value Units
SCF Done: -2410.32488593 Eh

Energy Value Units
HF -2410.3248859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0476 -2.5120 2.6116 3.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1129 -127.1331 -138.1185 0.2073 -17.7510 -4.6845

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2410.42974358 Eh

Energy Value Units
HF -2410.4297436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8289 -2.4739 2.7006 3.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8189 -126.7563 -137.5375 0.3878 -17.4375 -4.6496

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