GENERAL INFO

Title: tolclofosmethyl_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398407
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: -2235.54477011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5559 -0.1350 -2.1042 2.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6970 -120.5382 -129.0087 -1.4597 -7.6016 -4.1518

JOB |

Energies

Energy Value Units
SCF Done: -2235.54477011 Eh
Zero-point correction 0.191227 Eh
Thermal correction to Energy 0.209875 Eh
Thermal correction to Enthalpy 0.210819 Eh
Thermal correction to Gibbs Free Energy 0.141286 Eh
Sum of electronic and zero-point Energies -2235.353543 Eh
Sum of electronic and thermal Energies -2235.334896 Eh
Sum of electronic and thermal Enthalpies -2235.333951 Eh
Sum of electronic and thermal Free Energies -2235.403485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5559 -0.1350 -2.1042 2.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6970 -120.5382 -129.0087 -1.4597 -7.6016 -4.1518

JOB |

Energies

Energy Value Units
SCF Done: -2235.54477011 Eh

Energy Value Units
HF -2235.5447701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5559 -0.1350 -2.1042 2.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6970 -120.5382 -129.0087 -1.4597 -7.6016 -4.1518

JOB |

Energies

Energy Value Units
SCF Done: -2235.54477011 Eh

Energy Value Units
HF -2235.5447701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5559 -0.1350 -2.1042 2.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6970 -120.5382 -129.0087 -1.4597 -7.6016 -4.1518

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2235.63798416 Eh

Energy Value Units
HF -2235.6379842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4967 -0.0751 -2.1575 2.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2215 -120.1272 -127.9830 -1.1585 -7.5226 -3.7539

Report data Creative Commons License
This HTML file Creative Commons License