GENERAL INFO

Title: orysastrobin_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233652
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H25N5O5
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: -1351.07575883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2558 5.9486 -3.1682 7.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5112 -164.1314 -159.8824 -14.7492 13.5379 16.2216

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Energies

Energy Value Units
SCF Done: -1351.07575883 Eh
Zero-point correction 0.425102 Eh
Thermal correction to Energy 0.455804 Eh
Thermal correction to Enthalpy 0.456749 Eh
Thermal correction to Gibbs Free Energy 0.361841 Eh
Sum of electronic and zero-point Energies -1350.650657 Eh
Sum of electronic and thermal Energies -1350.619954 Eh
Sum of electronic and thermal Enthalpies -1350.619010 Eh
Sum of electronic and thermal Free Energies -1350.713918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2558 5.9486 -3.1682 7.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5113 -164.1314 -159.8824 -14.7492 13.5379 16.2216

JOB |

Energies

Energy Value Units
SCF Done: -1351.07575883 Eh

Energy Value Units
HF -1351.0757588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2558 5.9486 -3.1682 7.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5112 -164.1313 -159.8824 -14.7492 13.5379 16.2216

JOB |

Energies

Energy Value Units
SCF Done: -1351.07575883 Eh

Energy Value Units
HF -1351.0757588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2558 5.9486 -3.1682 7.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5112 -164.1314 -159.8824 -14.7492 13.5379 16.2216

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1351.16502791 Eh

Energy Value Units
HF -1351.1650279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2431 6.0065 -3.2070 7.5419

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3130 -164.0637 -159.8618 -14.2069 13.4227 16.0735

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