GENERAL INFO

Title: pyraoxystrobin_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423820
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1721.98619917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2743 1.8786 -1.4298 8.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2508 -156.3514 -165.9337 -8.3625 7.1508 -18.8669

JOB |

Energies

Energy Value Units
SCF Done: -1721.98619917 Eh
Zero-point correction 0.390983 Eh
Thermal correction to Energy 0.418643 Eh
Thermal correction to Enthalpy 0.419587 Eh
Thermal correction to Gibbs Free Energy 0.327962 Eh
Sum of electronic and zero-point Energies -1721.595216 Eh
Sum of electronic and thermal Energies -1721.567556 Eh
Sum of electronic and thermal Enthalpies -1721.566612 Eh
Sum of electronic and thermal Free Energies -1721.658237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2743 1.8786 -1.4298 8.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2508 -156.3514 -165.9337 -8.3625 7.1508 -18.8669

JOB |

Energies

Energy Value Units
SCF Done: -1721.98619917 Eh

Energy Value Units
HF -1721.9861992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2743 1.8786 -1.4298 8.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2508 -156.3514 -165.9337 -8.3625 7.1508 -18.8669

JOB |

Energies

Energy Value Units
SCF Done: -1721.98619917 Eh

Energy Value Units
HF -1721.9861992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2743 1.8786 -1.4298 8.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2508 -156.3514 -165.9337 -8.3625 7.1508 -18.8669

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1722.07902708 Eh

Energy Value Units
HF -1722.0790271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4082 1.6827 -1.5074 8.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8855 -156.5524 -165.5194 -8.5584 7.0474 -18.2959

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