GENERAL INFO

Title: Dimethylvinphos_Z_CONF55_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388533
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
2.1219 -0.8316 2.0810 3.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6252 -125.9567 -136.6623 2.9423 -11.0042 -7.7560

JOB |

Energies

Energy Value Units
SCF Done: -2410.30504258 Eh
Zero-point correction 0.190450 Eh
Thermal correction to Energy 0.210161 Eh
Thermal correction to Enthalpy 0.211105 Eh
Thermal correction to Gibbs Free Energy 0.138653 Eh
Sum of electronic and zero-point Energies -2410.114593 Eh
Sum of electronic and thermal Energies -2410.094882 Eh
Sum of electronic and thermal Enthalpies -2410.093938 Eh
Sum of electronic and thermal Free Energies -2410.166390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1219 -0.8316 2.0810 3.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6252 -125.9567 -136.6623 2.9423 -11.0042 -7.7560

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
2.1219 -0.8316 2.0810 3.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6252 -125.9567 -136.6623 2.9423 -11.0042 -7.7560

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
2.1219 -0.8316 2.0810 3.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6252 -125.9567 -136.6623 2.9423 -11.0042 -7.7560

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2410.41198498 Eh

Energy Value Units
HF -2410.411985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9401 -0.8665 2.1021 2.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5898 -125.4570 -136.0053 3.3525 -10.6715 -7.6012

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