GENERAL INFO

Title: pyrametostrobin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233612
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1279.58904864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6503 3.5717 3.5469 6.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3487 -153.8208 -162.5451 7.2429 -1.5414 4.4472

JOB |

Energies

Energy Value Units
SCF Done: -1279.58904864 Eh
Zero-point correction 0.411664 Eh
Thermal correction to Energy 0.438230 Eh
Thermal correction to Enthalpy 0.439175 Eh
Thermal correction to Gibbs Free Energy 0.353742 Eh
Sum of electronic and zero-point Energies -1279.177384 Eh
Sum of electronic and thermal Energies -1279.150818 Eh
Sum of electronic and thermal Enthalpies -1279.149874 Eh
Sum of electronic and thermal Free Energies -1279.235307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6503 3.5717 3.5469 6.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3487 -153.8208 -162.5451 7.2429 -1.5414 4.4472

JOB |

Energies

Energy Value Units
SCF Done: -1279.58904864 Eh

Energy Value Units
HF -1279.5890486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6503 3.5717 3.5469 6.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3487 -153.8208 -162.5451 7.2429 -1.5414 4.4472

JOB |

Energies

Energy Value Units
SCF Done: -1279.58904864 Eh

Energy Value Units
HF -1279.5890486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6503 3.5717 3.5469 6.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3487 -153.8208 -162.5451 7.2429 -1.5414 4.4472

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1279.67784589 Eh

Energy Value Units
HF -1279.6778459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5628 3.4040 3.6286 6.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0661 -153.4369 -162.5077 7.1610 -1.5498 4.4356

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