GENERAL INFO

Title: pyrametostrobin_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233608
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: -1279.58755536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4884 4.3774 1.2489 7.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9597 -153.3968 -160.3197 12.3844 6.6977 0.3127

JOB |

Energies

Energy Value Units
SCF Done: -1279.58755536 Eh
Zero-point correction 0.411598 Eh
Thermal correction to Energy 0.438232 Eh
Thermal correction to Enthalpy 0.439176 Eh
Thermal correction to Gibbs Free Energy 0.354088 Eh
Sum of electronic and zero-point Energies -1279.175958 Eh
Sum of electronic and thermal Energies -1279.149323 Eh
Sum of electronic and thermal Enthalpies -1279.148379 Eh
Sum of electronic and thermal Free Energies -1279.233467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4884 4.3774 1.2489 7.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9597 -153.3968 -160.3197 12.3844 6.6977 0.3127

JOB |

Energies

Energy Value Units
SCF Done: -1279.58755536 Eh

Energy Value Units
HF -1279.5875554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4884 4.3774 1.2489 7.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9597 -153.3968 -160.3197 12.3844 6.6977 0.3127

JOB |

Energies

Energy Value Units
SCF Done: -1279.58755536 Eh

Energy Value Units
HF -1279.5875554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4884 4.3774 1.2489 7.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9597 -153.3968 -160.3197 12.3844 6.6977 0.3127

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1279.67644739 Eh

Energy Value Units
HF -1279.6764474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4633 4.2463 1.4366 7.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6406 -152.9736 -160.0714 12.0324 6.3873 0.3466

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