GENERAL INFO

Title: pyrametostrobin_CONF115_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423834
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H23N3O4
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: -1279.58306397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6824 4.6448 2.8313 7.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6939 -149.2004 -164.9790 8.7576 0.8807 2.9847

JOB |

Energies

Energy Value Units
SCF Done: -1279.58306397 Eh
Zero-point correction 0.411393 Eh
Thermal correction to Energy 0.438010 Eh
Thermal correction to Enthalpy 0.438954 Eh
Thermal correction to Gibbs Free Energy 0.352971 Eh
Sum of electronic and zero-point Energies -1279.171671 Eh
Sum of electronic and thermal Energies -1279.145054 Eh
Sum of electronic and thermal Enthalpies -1279.144110 Eh
Sum of electronic and thermal Free Energies -1279.230093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6824 4.6448 2.8313 7.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6939 -149.2004 -164.9790 8.7576 0.8807 2.9847

JOB |

Energies

Energy Value Units
SCF Done: -1279.58306397 Eh

Energy Value Units
HF -1279.583064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6824 4.6448 2.8313 7.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6939 -149.2004 -164.9790 8.7576 0.8807 2.9847

JOB |

Energies

Energy Value Units
SCF Done: -1279.58306397 Eh

Energy Value Units
HF -1279.583064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6824 4.6448 2.8313 7.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6939 -149.2004 -164.9790 8.7576 0.8807 2.9847

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1279.67143639 Eh

Energy Value Units
HF -1279.6714364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6096 4.4976 2.9973 7.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4233 -148.7913 -164.8030 8.6052 0.7696 2.9688

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