GENERAL INFO

Title: Dimethylvinphos_Z_CONF57_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388531
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: -2410.30504258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1225 -0.8316 2.0812 3.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6288 -125.9545 -136.6623 -2.9428 11.0046 -7.7570

JOB |

Energies

Energy Value Units
SCF Done: -2410.30504258 Eh
Zero-point correction 0.190449 Eh
Thermal correction to Energy 0.210161 Eh
Thermal correction to Enthalpy 0.211105 Eh
Thermal correction to Gibbs Free Energy 0.138639 Eh
Sum of electronic and zero-point Energies -2410.114593 Eh
Sum of electronic and thermal Energies -2410.094881 Eh
Sum of electronic and thermal Enthalpies -2410.093937 Eh
Sum of electronic and thermal Free Energies -2410.166403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1225 -0.8316 2.0812 3.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6288 -125.9545 -136.6623 -2.9428 11.0046 -7.7570

JOB |

Energies

Energy Value Units
SCF Done: -2410.30504258 Eh

Energy Value Units
HF -2410.3050426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1225 -0.8316 2.0812 3.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6288 -125.9545 -136.6623 -2.9428 11.0046 -7.7570

JOB |

Energies

Energy Value Units
SCF Done: -2410.30504258 Eh

Energy Value Units
HF -2410.3050426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1225 -0.8316 2.0812 3.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6288 -125.9545 -136.6623 -2.9428 11.0046 -7.7570

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2410.41198624 Eh

Energy Value Units
HF -2410.4119862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9406 -0.8664 2.1023 2.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5932 -125.4549 -136.0054 -3.3529 10.6720 -7.6021

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