GENERAL INFO

Title: tembotrione_CONF34_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377526
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H16ClF3O6S
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: -2267.13288743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5249 4.1885 -1.9623 5.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5187 -189.7515 -169.1566 5.2437 -6.3890 5.9213

JOB |

Energies

Energy Value Units
SCF Done: -2267.13288743 Eh
Zero-point correction 0.316015 Eh
Thermal correction to Energy 0.342587 Eh
Thermal correction to Enthalpy 0.343531 Eh
Thermal correction to Gibbs Free Energy 0.257201 Eh
Sum of electronic and zero-point Energies -2266.816873 Eh
Sum of electronic and thermal Energies -2266.790301 Eh
Sum of electronic and thermal Enthalpies -2266.789357 Eh
Sum of electronic and thermal Free Energies -2266.875686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5249 4.1885 -1.9623 5.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5187 -189.7515 -169.1566 5.2436 -6.3890 5.9213

JOB |

Energies

Energy Value Units
SCF Done: -2267.13288743 Eh

Energy Value Units
HF -2267.1328874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5249 4.1885 -1.9623 5.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5187 -189.7515 -169.1566 5.2437 -6.3890 5.9213

JOB |

Energies

Energy Value Units
SCF Done: -2267.13288743 Eh

Energy Value Units
HF -2267.1328874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5249 4.1885 -1.9623 5.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5187 -189.7515 -169.1566 5.2437 -6.3890 5.9213

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2267.27988203 Eh

Energy Value Units
HF -2267.279882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3527 4.0034 -1.9296 5.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8056 -187.9856 -168.4090 5.2540 -6.1019 5.6008

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