GENERAL INFO

Title: Chlorfenvinphos_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388686
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: -2488.97146171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9592 -1.7788 -0.3415 2.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5312 -141.7345 -150.1428 -1.8217 -0.0802 -2.0557

JOB |

Energies

Energy Value Units
SCF Done: -2488.97146171 Eh
Zero-point correction 0.247172 Eh
Thermal correction to Energy 0.269205 Eh
Thermal correction to Enthalpy 0.270150 Eh
Thermal correction to Gibbs Free Energy 0.192006 Eh
Sum of electronic and zero-point Energies -2488.724289 Eh
Sum of electronic and thermal Energies -2488.702256 Eh
Sum of electronic and thermal Enthalpies -2488.701312 Eh
Sum of electronic and thermal Free Energies -2488.779455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9592 -1.7788 -0.3415 2.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5312 -141.7345 -150.1428 -1.8217 -0.0802 -2.0557

JOB |

Energies

Energy Value Units
SCF Done: -2488.97146171 Eh

Energy Value Units
HF -2488.9714617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9592 -1.7788 -0.3415 2.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5312 -141.7345 -150.1428 -1.8217 -0.0802 -2.0557

JOB |

Energies

Energy Value Units
SCF Done: -2488.97146171 Eh

Energy Value Units
HF -2488.9714617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9592 -1.7788 -0.3415 2.6682

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5312 -141.7345 -150.1428 -1.8217 -0.0802 -2.0557

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2489.08304848 Eh

Energy Value Units
HF -2489.0830485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9538 -1.7279 -0.1383 2.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2448 -141.3330 -149.2175 -1.6371 -0.5521 -2.1529

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