GENERAL INFO

Title: Dimethylvinphos_E_CONF61_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388547
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: -2410.30303611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9817 -1.4146 0.4342 3.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9531 -129.2736 -134.3995 0.5471 2.5693 -5.3193

JOB |

Energies

Energy Value Units
SCF Done: -2410.30303611 Eh
Zero-point correction 0.190416 Eh
Thermal correction to Energy 0.210108 Eh
Thermal correction to Enthalpy 0.211052 Eh
Thermal correction to Gibbs Free Energy 0.138575 Eh
Sum of electronic and zero-point Energies -2410.112620 Eh
Sum of electronic and thermal Energies -2410.092928 Eh
Sum of electronic and thermal Enthalpies -2410.091984 Eh
Sum of electronic and thermal Free Energies -2410.164461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9817 -1.4146 0.4342 3.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9531 -129.2736 -134.3995 0.5471 2.5693 -5.3193

JOB |

Energies

Energy Value Units
SCF Done: -2410.30303611 Eh

Energy Value Units
HF -2410.3030361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9817 -1.4146 0.4342 3.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9531 -129.2736 -134.3995 0.5471 2.5693 -5.3193

JOB |

Energies

Energy Value Units
SCF Done: -2410.30303611 Eh

Energy Value Units
HF -2410.3030361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9817 -1.4146 0.4342 3.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9531 -129.2736 -134.3995 0.5471 2.5693 -5.3193

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2410.41037506 Eh

Energy Value Units
HF -2410.4103751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0163 -1.2927 0.5988 3.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4663 -128.9580 -133.5232 0.3491 1.8029 -5.1822

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