GENERAL INFO

Title: pydiflumetofen_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423867
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: -2514.73122960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5501 -9.7165 4.8591 11.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1197 -153.6257 -174.2614 -10.6395 17.9934 -0.8488

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Energies

Energy Value Units
SCF Done: -2514.73122960 Eh
Zero-point correction 0.307162 Eh
Thermal correction to Energy 0.332132 Eh
Thermal correction to Enthalpy 0.333076 Eh
Thermal correction to Gibbs Free Energy 0.251400 Eh
Sum of electronic and zero-point Energies -2514.424067 Eh
Sum of electronic and thermal Energies -2514.399098 Eh
Sum of electronic and thermal Enthalpies -2514.398154 Eh
Sum of electronic and thermal Free Energies -2514.479829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5501 -9.7165 4.8591 11.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1197 -153.6257 -174.2614 -10.6395 17.9934 -0.8488

JOB |

Energies

Energy Value Units
SCF Done: -2514.73122960 Eh

Energy Value Units
HF -2514.7312296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5501 -9.7165 4.8591 11.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1197 -153.6257 -174.2614 -10.6395 17.9934 -0.8488

JOB |

Energies

Energy Value Units
SCF Done: -2514.73122960 Eh

Energy Value Units
HF -2514.7312296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5501 -9.7165 4.8591 11.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1197 -153.6257 -174.2614 -10.6395 17.9934 -0.8488

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2514.82065208 Eh

Energy Value Units
HF -2514.8206521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5025 -9.5007 4.8872 10.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4100 -153.4088 -173.7404 -10.5221 17.3804 -0.9215

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