GENERAL INFO

Title: Dimethylvinphos_E_CONF64_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388546
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

JOB |

Energies

Energy Value Units
SCF Done: -2410.30433023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3324 -0.4501 2.2612 3.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0308 -134.4812 -135.5359 -2.6537 -5.1169 -6.9668

JOB |

Energies

Energy Value Units
SCF Done: -2410.30433023 Eh
Zero-point correction 0.190344 Eh
Thermal correction to Energy 0.210006 Eh
Thermal correction to Enthalpy 0.210950 Eh
Thermal correction to Gibbs Free Energy 0.138700 Eh
Sum of electronic and zero-point Energies -2410.113986 Eh
Sum of electronic and thermal Energies -2410.094324 Eh
Sum of electronic and thermal Enthalpies -2410.093380 Eh
Sum of electronic and thermal Free Energies -2410.165630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3324 -0.4501 2.2612 3.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0308 -134.4812 -135.5359 -2.6537 -5.1169 -6.9668

JOB |

Energies

Energy Value Units
SCF Done: -2410.30433023 Eh

Energy Value Units
HF -2410.3043302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3324 -0.4501 2.2612 3.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0308 -134.4812 -135.5359 -2.6537 -5.1169 -6.9668

JOB |

Energies

Energy Value Units
SCF Done: -2410.30433023 Eh

Energy Value Units
HF -2410.3043302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3324 -0.4501 2.2612 3.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0308 -134.4812 -135.5359 -2.6537 -5.1169 -6.9668

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2410.41135279 Eh

Energy Value Units
HF -2410.4113528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3043 -0.5581 2.2782 3.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9049 -133.4714 -134.9082 -2.2047 -5.3128 -6.6460

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