GENERAL INFO

Title: pydiflumetofen_CONF78_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249107
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16Cl3F2N3O2
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: -2514.69755781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1962 -6.7147 0.8884 6.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9055 -169.4623 -171.2145 -32.9901 0.0527 -2.3436

JOB |

Energies

Energy Value Units
SCF Done: -2514.69755781 Eh
Zero-point correction 0.307378 Eh
Thermal correction to Energy 0.333555 Eh
Thermal correction to Enthalpy 0.334499 Eh
Thermal correction to Gibbs Free Energy 0.246548 Eh
Sum of electronic and zero-point Energies -2514.390179 Eh
Sum of electronic and thermal Energies -2514.364003 Eh
Sum of electronic and thermal Enthalpies -2514.363059 Eh
Sum of electronic and thermal Free Energies -2514.451010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1962 -6.7147 0.8884 6.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9055 -169.4623 -171.2145 -32.9901 0.0527 -2.3436

JOB |

Energies

Energy Value Units
SCF Done: -2514.69755781 Eh

Energy Value Units
HF -2514.6975578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1962 -6.7147 0.8884 6.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9055 -169.4623 -171.2146 -32.9901 0.0527 -2.3436

JOB |

Energies

Energy Value Units
SCF Done: -2514.69755781 Eh

Energy Value Units
HF -2514.6975578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1962 -6.7147 0.8884 6.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9055 -169.4623 -171.2145 -32.9901 0.0527 -2.3436

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2514.78894274 Eh

Energy Value Units
HF -2514.7889427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1295 -6.5626 0.8991 6.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9934 -168.9171 -170.5300 -31.9824 0.0034 -2.1182

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