GENERAL INFO

Title: Trichlorfon_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387746
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H8Cl3O4P
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: -2180.38004155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9741 0.6166 -1.4717 3.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0266 -91.9922 -102.4659 -0.7279 3.9916 1.5229

JOB |

Energies

Energy Value Units
SCF Done: -2180.38004155 Eh
Zero-point correction 0.132784 Eh
Thermal correction to Energy 0.148281 Eh
Thermal correction to Enthalpy 0.149225 Eh
Thermal correction to Gibbs Free Energy 0.087837 Eh
Sum of electronic and zero-point Energies -2180.247258 Eh
Sum of electronic and thermal Energies -2180.231761 Eh
Sum of electronic and thermal Enthalpies -2180.230817 Eh
Sum of electronic and thermal Free Energies -2180.292205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9741 0.6166 -1.4717 3.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0266 -91.9922 -102.4659 -0.7279 3.9916 1.5229

JOB |

Energies

Energy Value Units
SCF Done: -2180.38004155 Eh

Energy Value Units
HF -2180.3800416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9741 0.6166 -1.4717 3.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0266 -91.9922 -102.4659 -0.7279 3.9916 1.5229

JOB |

Energies

Energy Value Units
SCF Done: -2180.38004155 Eh

Energy Value Units
HF -2180.3800416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9741 0.6166 -1.4717 3.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0266 -91.9922 -102.4659 -0.7279 3.9916 1.5229

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2180.46185629 Eh

Energy Value Units
HF -2180.4618563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8596 0.6449 -1.5329 3.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6136 -91.3909 -101.5080 -0.7557 4.2011 1.4167

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