GENERAL INFO

Title: enoxastrobin_CONF51_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424295
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H22ClNO4
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1667.77992492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4384 -0.6561 -1.2879 1.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3813 -164.0291 -164.5080 12.7243 11.8721 1.4038

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Energies

Energy Value Units
SCF Done: -1667.77992492 Eh
Zero-point correction 0.394518 Eh
Thermal correction to Energy 0.421273 Eh
Thermal correction to Enthalpy 0.422217 Eh
Thermal correction to Gibbs Free Energy 0.335077 Eh
Sum of electronic and zero-point Energies -1667.385407 Eh
Sum of electronic and thermal Energies -1667.358652 Eh
Sum of electronic and thermal Enthalpies -1667.357707 Eh
Sum of electronic and thermal Free Energies -1667.444848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4384 -0.6561 -1.2879 1.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3813 -164.0291 -164.5080 12.7243 11.8721 1.4038

JOB |

Energies

Energy Value Units
SCF Done: -1667.77992492 Eh

Energy Value Units
HF -1667.7799249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4384 -0.6561 -1.2879 1.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3813 -164.0291 -164.5080 12.7243 11.8721 1.4038

JOB |

Energies

Energy Value Units
SCF Done: -1667.77992492 Eh

Energy Value Units
HF -1667.7799249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4384 -0.6561 -1.2879 1.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3813 -164.0291 -164.5080 12.7243 11.8721 1.4038

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1667.86762710 Eh

Energy Value Units
HF -1667.8676271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3702 -0.5550 -1.2212 1.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4373 -164.2669 -164.3161 12.9349 11.6215 1.0346

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