GENERAL INFO

Title: coumoxystrobin_CONF109_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424336
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
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: -1459.46356498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2968 -5.0858 1.2280 5.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3250 -198.9809 -187.1013 32.6143 -21.4349 10.7668

JOB |

Energies

Energy Value Units
SCF Done: -1459.46356498 Eh
Zero-point correction 0.489400 Eh
Thermal correction to Energy 0.520048 Eh
Thermal correction to Enthalpy 0.520993 Eh
Thermal correction to Gibbs Free Energy 0.427863 Eh
Sum of electronic and zero-point Energies -1458.974165 Eh
Sum of electronic and thermal Energies -1458.943517 Eh
Sum of electronic and thermal Enthalpies -1458.942572 Eh
Sum of electronic and thermal Free Energies -1459.035702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2968 -5.0858 1.2280 5.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3250 -198.9809 -187.1013 32.6143 -21.4349 10.7668

JOB |

Energies

Energy Value Units
SCF Done: -1459.46356498 Eh

Energy Value Units
HF -1459.463565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2968 -5.0858 1.2280 5.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3250 -198.9809 -187.1013 32.6143 -21.4349 10.7668

JOB |

Energies

Energy Value Units
SCF Done: -1459.46356498 Eh

Energy Value Units
HF -1459.463565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2968 -5.0858 1.2280 5.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3250 -198.9809 -187.1013 32.6143 -21.4349 10.7668

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1459.56413757 Eh

Energy Value Units
HF -1459.5641376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3566 -4.8845 1.1346 5.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1012 -198.9773 -186.7652 32.4325 -21.0647 10.8570

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