GENERAL INFO

Title: Chlorfenvinphos_CONF548_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388684
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: -2488.97242641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0207 -0.9774 2.1920 3.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7777 -146.0235 -148.7729 -3.4374 -5.3185 -5.3154

JOB |

Energies

Energy Value Units
SCF Done: -2488.97242642 Eh
Zero-point correction 0.247249 Eh
Thermal correction to Energy 0.269255 Eh
Thermal correction to Enthalpy 0.270199 Eh
Thermal correction to Gibbs Free Energy 0.192129 Eh
Sum of electronic and zero-point Energies -2488.725178 Eh
Sum of electronic and thermal Energies -2488.703172 Eh
Sum of electronic and thermal Enthalpies -2488.702228 Eh
Sum of electronic and thermal Free Energies -2488.780297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0207 -0.9774 2.1920 3.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7777 -146.0235 -148.7728 -3.4374 -5.3185 -5.3154

JOB |

Energies

Energy Value Units
SCF Done: -2488.97242641 Eh

Energy Value Units
HF -2488.9724264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0207 -0.9774 2.1920 3.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7777 -146.0235 -148.7728 -3.4374 -5.3185 -5.3154

JOB |

Energies

Energy Value Units
SCF Done: -2488.97242641 Eh

Energy Value Units
HF -2488.9724264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0207 -0.9774 2.1920 3.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7777 -146.0235 -148.7728 -3.4374 -5.3185 -5.3154

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2489.08346043 Eh

Energy Value Units
HF -2489.0834604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9903 -1.0645 2.2155 3.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5716 -145.1962 -148.0029 -3.0129 -5.4381 -5.0906

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