GENERAL INFO

Title: Chlorethoxyfos_CONF42_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388701
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H11Cl4O3PS
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: -3041.65247193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3308 0.5802 -0.4942 1.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6587 -122.2951 -137.7042 -5.7586 -3.2083 -1.0366

JOB |

Energies

Energy Value Units
SCF Done: -3041.65247193 Eh
Zero-point correction 0.178455 Eh
Thermal correction to Energy 0.197507 Eh
Thermal correction to Enthalpy 0.198452 Eh
Thermal correction to Gibbs Free Energy 0.128274 Eh
Sum of electronic and zero-point Energies -3041.474017 Eh
Sum of electronic and thermal Energies -3041.454965 Eh
Sum of electronic and thermal Enthalpies -3041.454020 Eh
Sum of electronic and thermal Free Energies -3041.524198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3308 0.5802 -0.4942 1.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6587 -122.2951 -137.7042 -5.7586 -3.2083 -1.0366

JOB |

Energies

Energy Value Units
SCF Done: -3041.65247193 Eh

Energy Value Units
HF -3041.6524719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3308 0.5802 -0.4942 1.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6587 -122.2951 -137.7042 -5.7586 -3.2083 -1.0366

JOB |

Energies

Energy Value Units
SCF Done: -3041.65247193 Eh

Energy Value Units
HF -3041.6524719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3308 0.5802 -0.4942 1.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6587 -122.2951 -137.7042 -5.7586 -3.2083 -1.0366

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3041.74384340 Eh

Energy Value Units
HF -3041.7438434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2782 0.6563 -0.7004 1.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7133 -121.7858 -136.4687 -5.3737 -3.4840 -1.0900

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