GENERAL INFO

Title: orysastrobin_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233649
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: -1351.07328343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5052 -4.0559 1.0114 6.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7564 -130.2562 -151.1128 -2.4985 0.2053 -2.4146

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Energies

Energy Value Units
SCF Done: -1351.07328343 Eh
Zero-point correction 0.424817 Eh
Thermal correction to Energy 0.455914 Eh
Thermal correction to Enthalpy 0.456858 Eh
Thermal correction to Gibbs Free Energy 0.360733 Eh
Sum of electronic and zero-point Energies -1350.648467 Eh
Sum of electronic and thermal Energies -1350.617369 Eh
Sum of electronic and thermal Enthalpies -1350.616425 Eh
Sum of electronic and thermal Free Energies -1350.712550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5052 -4.0559 1.0114 6.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7564 -130.2563 -151.1128 -2.4985 0.2053 -2.4146

JOB |

Energies

Energy Value Units
SCF Done: -1351.07328343 Eh

Energy Value Units
HF -1351.0732834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5052 -4.0559 1.0115 6.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7564 -130.2562 -151.1128 -2.4985 0.2053 -2.4146

JOB |

Energies

Energy Value Units
SCF Done: -1351.07328343 Eh

Energy Value Units
HF -1351.0732834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5052 -4.0559 1.0115 6.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7564 -130.2562 -151.1128 -2.4985 0.2053 -2.4146

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1351.16269623 Eh

Energy Value Units
HF -1351.1626962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5353 -3.9459 0.9495 6.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1599 -130.6970 -151.1685 -3.0370 0.3915 -2.3111

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