GENERAL INFO

Title: orysastrobin_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423932
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1351.07728333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9634 5.4285 -3.1335 6.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2151 -162.6115 -161.3780 -13.1680 12.8004 15.5138

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Energies

Energy Value Units
SCF Done: -1351.07728333 Eh
Zero-point correction 0.424747 Eh
Thermal correction to Energy 0.455481 Eh
Thermal correction to Enthalpy 0.456425 Eh
Thermal correction to Gibbs Free Energy 0.361754 Eh
Sum of electronic and zero-point Energies -1350.652536 Eh
Sum of electronic and thermal Energies -1350.621802 Eh
Sum of electronic and thermal Enthalpies -1350.620858 Eh
Sum of electronic and thermal Free Energies -1350.715529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9634 5.4285 -3.1335 6.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2151 -162.6115 -161.3780 -13.1680 12.8004 15.5138

JOB |

Energies

Energy Value Units
SCF Done: -1351.07728333 Eh

Energy Value Units
HF -1351.0772833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9634 5.4285 -3.1335 6.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2151 -162.6115 -161.3780 -13.1680 12.8004 15.5138

JOB |

Energies

Energy Value Units
SCF Done: -1351.07728333 Eh

Energy Value Units
HF -1351.0772833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9634 5.4285 -3.1335 6.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2151 -162.6115 -161.3780 -13.1680 12.8004 15.5138

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1351.16716277 Eh

Energy Value Units
HF -1351.1671628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9610 5.4738 -3.1725 6.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0648 -162.5700 -161.3577 -12.6344 12.6315 15.3447

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