GENERAL INFO

Title: Chlorfenvinphos_CONF318_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388687
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14Cl3O4P
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: -2488.97135991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9151 -1.6162 -0.1634 2.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6867 -141.4971 -150.1376 -3.5031 -2.2573 -0.4337

JOB |

Energies

Energy Value Units
SCF Done: -2488.97135991 Eh
Zero-point correction 0.247101 Eh
Thermal correction to Energy 0.269217 Eh
Thermal correction to Enthalpy 0.270161 Eh
Thermal correction to Gibbs Free Energy 0.191216 Eh
Sum of electronic and zero-point Energies -2488.724259 Eh
Sum of electronic and thermal Energies -2488.702143 Eh
Sum of electronic and thermal Enthalpies -2488.701199 Eh
Sum of electronic and thermal Free Energies -2488.780144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9151 -1.6162 -0.1634 2.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6867 -141.4971 -150.1376 -3.5031 -2.2573 -0.4337

JOB |

Energies

Energy Value Units
SCF Done: -2488.97135991 Eh

Energy Value Units
HF -2488.9713599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9151 -1.6162 -0.1634 2.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6867 -141.4971 -150.1376 -3.5031 -2.2573 -0.4337

JOB |

Energies

Energy Value Units
SCF Done: -2488.97135991 Eh

Energy Value Units
HF -2488.9713599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9151 -1.6162 -0.1634 2.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6867 -141.4971 -150.1376 -3.5031 -2.2573 -0.4337

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2489.08299750 Eh

Energy Value Units
HF -2489.0829975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8918 -1.5875 0.0302 2.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3893 -141.0874 -149.1738 -3.2535 -2.6475 -0.5464

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