GENERAL INFO

Title: pyraoxystrobin_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423822
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H21ClN2O4
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: -1721.99283345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8860 1.9950 -1.2770 8.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6061 -152.6865 -169.7681 -7.5459 3.7525 -17.8043

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Energies

Energy Value Units
SCF Done: -1721.99283345 Eh
Zero-point correction 0.391471 Eh
Thermal correction to Energy 0.418877 Eh
Thermal correction to Enthalpy 0.419821 Eh
Thermal correction to Gibbs Free Energy 0.331051 Eh
Sum of electronic and zero-point Energies -1721.601363 Eh
Sum of electronic and thermal Energies -1721.573957 Eh
Sum of electronic and thermal Enthalpies -1721.573012 Eh
Sum of electronic and thermal Free Energies -1721.661783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8860 1.9950 -1.2770 8.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6062 -152.6865 -169.7681 -7.5459 3.7525 -17.8043

JOB |

Energies

Energy Value Units
SCF Done: -1721.99283345 Eh

Energy Value Units
HF -1721.9928335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8860 1.9950 -1.2770 8.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6061 -152.6865 -169.7681 -7.5459 3.7525 -17.8043

JOB |

Energies

Energy Value Units
SCF Done: -1721.99283345 Eh

Energy Value Units
HF -1721.9928335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8860 1.9950 -1.2770 8.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6061 -152.6865 -169.7681 -7.5459 3.7525 -17.8043

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1722.08625057 Eh

Energy Value Units
HF -1722.0862506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0009 1.8351 -1.3734 8.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3080 -152.9556 -169.3150 -7.7382 3.6832 -17.2778

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