GENERAL INFO

Title: pydiflumetofen_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423868
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2514.73123113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3029 -9.8039 4.8191 11.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6568 -154.1835 -174.0277 -11.1465 18.1379 -0.2640

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Energies

Energy Value Units
SCF Done: -2514.73123113 Eh
Zero-point correction 0.307342 Eh
Thermal correction to Energy 0.333109 Eh
Thermal correction to Enthalpy 0.334053 Eh
Thermal correction to Gibbs Free Energy 0.249000 Eh
Sum of electronic and zero-point Energies -2514.423889 Eh
Sum of electronic and thermal Energies -2514.398122 Eh
Sum of electronic and thermal Enthalpies -2514.397178 Eh
Sum of electronic and thermal Free Energies -2514.482231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3029 -9.8039 4.8191 11.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6568 -154.1835 -174.0277 -11.1465 18.1379 -0.2640

JOB |

Energies

Energy Value Units
SCF Done: -2514.73123113 Eh

Energy Value Units
HF -2514.7312311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3029 -9.8039 4.8191 11.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6568 -154.1835 -174.0277 -11.1465 18.1379 -0.2640

JOB |

Energies

Energy Value Units
SCF Done: -2514.73123113 Eh

Energy Value Units
HF -2514.7312311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3029 -9.8039 4.8191 11.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6568 -154.1835 -174.0277 -11.1465 18.1379 -0.2640

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2514.82065434 Eh

Energy Value Units
HF -2514.8206543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2610 -9.5876 4.8478 10.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9518 -153.9569 -173.5078 -11.0161 17.5225 -0.3546

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