GENERAL INFO

Title: pyrametostrobin_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423833
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: -1279.58304449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8476 4.7933 1.3454 7.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2712 -152.5655 -160.1123 13.6342 7.9661 -0.3693

JOB |

Energies

Energy Value Units
SCF Done: -1279.58304449 Eh
Zero-point correction 0.411308 Eh
Thermal correction to Energy 0.438013 Eh
Thermal correction to Enthalpy 0.438957 Eh
Thermal correction to Gibbs Free Energy 0.353462 Eh
Sum of electronic and zero-point Energies -1279.171737 Eh
Sum of electronic and thermal Energies -1279.145032 Eh
Sum of electronic and thermal Enthalpies -1279.144088 Eh
Sum of electronic and thermal Free Energies -1279.229582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8476 4.7933 1.3454 7.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2713 -152.5655 -160.1123 13.6342 7.9661 -0.3693

JOB |

Energies

Energy Value Units
SCF Done: -1279.58304449 Eh

Energy Value Units
HF -1279.5830445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8476 4.7933 1.3454 7.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2712 -152.5655 -160.1123 13.6343 7.9661 -0.3693

JOB |

Energies

Energy Value Units
SCF Done: -1279.58304449 Eh

Energy Value Units
HF -1279.5830445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8476 4.7933 1.3454 7.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2712 -152.5655 -160.1123 13.6343 7.9661 -0.3693

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1279.67141707 Eh

Energy Value Units
HF -1279.6714171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8379 4.6772 1.5604 7.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9062 -152.0580 -159.8273 13.2788 7.6338 -0.3283

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