GENERAL INFO

Title: fomesafen_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365369
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H10ClF3N2O6S
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: -2296.73805458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0950 -3.9032 1.8608 4.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0466 -175.4165 -168.5469 -2.5784 -14.3004 4.0096

JOB |

Energies

Energy Value Units
SCF Done: -2296.73805459 Eh
Zero-point correction 0.245878 Eh
Thermal correction to Energy 0.271255 Eh
Thermal correction to Enthalpy 0.272199 Eh
Thermal correction to Gibbs Free Energy 0.186848 Eh
Sum of electronic and zero-point Energies -2296.492177 Eh
Sum of electronic and thermal Energies -2296.466799 Eh
Sum of electronic and thermal Enthalpies -2296.465855 Eh
Sum of electronic and thermal Free Energies -2296.551207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0950 -3.9032 1.8608 4.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0466 -175.4165 -168.5469 -2.5784 -14.3004 4.0096

JOB |

Energies

Energy Value Units
SCF Done: -2296.73805459 Eh

Energy Value Units
HF -2296.7380546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0950 -3.9032 1.8608 4.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0466 -175.4165 -168.5469 -2.5784 -14.3004 4.0096

JOB |

Energies

Energy Value Units
SCF Done: -2296.73805459 Eh

Energy Value Units
HF -2296.7380546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0950 -3.9032 1.8608 4.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0466 -175.4165 -168.5469 -2.5784 -14.3004 4.0096

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2296.89581203 Eh

Energy Value Units
HF -2296.895812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2175 -3.7541 1.7988 4.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3935 -173.4435 -167.9486 -2.5971 -13.9748 3.8985

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