GENERAL INFO

Title: orysastrobin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233650
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: -1351.07585481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3484 3.6439 -3.1952 6.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9956 -154.5290 -159.9025 -9.0805 12.9512 7.8709

JOB |

Energies

Energy Value Units
SCF Done: -1351.07585481 Eh
Zero-point correction 0.425249 Eh
Thermal correction to Energy 0.455916 Eh
Thermal correction to Enthalpy 0.456861 Eh
Thermal correction to Gibbs Free Energy 0.362731 Eh
Sum of electronic and zero-point Energies -1350.650606 Eh
Sum of electronic and thermal Energies -1350.619938 Eh
Sum of electronic and thermal Enthalpies -1350.618994 Eh
Sum of electronic and thermal Free Energies -1350.713124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3484 3.6439 -3.1952 6.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9956 -154.5290 -159.9025 -9.0805 12.9512 7.8709

JOB |

Energies

Energy Value Units
SCF Done: -1351.07585481 Eh

Energy Value Units
HF -1351.0758548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3484 3.6439 -3.1952 6.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9956 -154.5290 -159.9025 -9.0804 12.9512 7.8709

JOB |

Energies

Energy Value Units
SCF Done: -1351.07585481 Eh

Energy Value Units
HF -1351.0758548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3484 3.6439 -3.1952 6.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9956 -154.5290 -159.9025 -9.0804 12.9512 7.8709

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1351.16489260 Eh

Energy Value Units
HF -1351.1648926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2962 3.6730 -3.2654 6.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9110 -154.3795 -159.9171 -8.5997 12.6386 7.6875

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