GENERAL INFO

Title: tolclofosmethyl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398409
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl2O3PS
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: -2235.54677722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7281 0.4367 -0.1941 0.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3895 -116.1598 -130.7491 -0.2272 -3.5361 -3.1061

JOB |

Energies

Energy Value Units
SCF Done: -2235.54677722 Eh
Zero-point correction 0.191712 Eh
Thermal correction to Energy 0.210143 Eh
Thermal correction to Enthalpy 0.211088 Eh
Thermal correction to Gibbs Free Energy 0.142544 Eh
Sum of electronic and zero-point Energies -2235.355065 Eh
Sum of electronic and thermal Energies -2235.336634 Eh
Sum of electronic and thermal Enthalpies -2235.335690 Eh
Sum of electronic and thermal Free Energies -2235.404233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7281 0.4367 -0.1941 0.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3895 -116.1598 -130.7491 -0.2273 -3.5361 -3.1061

JOB |

Energies

Energy Value Units
SCF Done: -2235.54677722 Eh

Energy Value Units
HF -2235.5467772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7281 0.4367 -0.1941 0.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3895 -116.1598 -130.7491 -0.2272 -3.5361 -3.1061

JOB |

Energies

Energy Value Units
SCF Done: -2235.54677722 Eh

Energy Value Units
HF -2235.5467772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7281 0.4367 -0.1941 0.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3895 -116.1598 -130.7491 -0.2272 -3.5361 -3.1061

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2235.63946768 Eh

Energy Value Units
HF -2235.6394677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6803 0.3479 -0.4129 0.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6680 -116.1104 -129.5964 -0.3686 -3.8788 -2.8772

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