GENERAL INFO

Title: Flupyrimin_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353104
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9ClF3N3O
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

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Energies

Energy Value Units
SCF Done: -1500.38272236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7674 -10.8533 6.2360 13.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0213 -113.6417 -127.8593 29.1235 7.5040 0.7188

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Energies

Energy Value Units
SCF Done: -1500.38272236 Eh
Zero-point correction 0.207333 Eh
Thermal correction to Energy 0.224174 Eh
Thermal correction to Enthalpy 0.225119 Eh
Thermal correction to Gibbs Free Energy 0.159551 Eh
Sum of electronic and zero-point Energies -1500.175389 Eh
Sum of electronic and thermal Energies -1500.158548 Eh
Sum of electronic and thermal Enthalpies -1500.157604 Eh
Sum of electronic and thermal Free Energies -1500.223171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7674 -10.8533 6.2360 13.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0213 -113.6417 -127.8593 29.1235 7.5040 0.7188

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Energies

Energy Value Units
SCF Done: -1500.38272236 Eh

Energy Value Units
HF -1500.3827224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7674 -10.8533 6.2360 13.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0213 -113.6417 -127.8593 29.1235 7.5040 0.7188

JOB |

Energies

Energy Value Units
SCF Done: -1500.38272236 Eh

Energy Value Units
HF -1500.3827224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7674 -10.8533 6.2360 13.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0213 -113.6417 -127.8593 29.1235 7.5040 0.7188

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1500.45774621 Eh

Energy Value Units
HF -1500.4577462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6654 -10.7403 6.1955 12.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3238 -113.3783 -127.2149 28.6220 7.2029 0.7785

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