GENERAL INFO

Title: orysastrobin_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423930
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

JOB |

Energies

Energy Value Units
SCF Done: -1351.07397632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0382 -3.0018 1.8449 5.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6790 -134.0031 -152.1803 1.1369 3.5082 -3.8457

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Energies

Energy Value Units
SCF Done: -1351.07397632 Eh
Zero-point correction 0.424009 Eh
Thermal correction to Energy 0.455256 Eh
Thermal correction to Enthalpy 0.456200 Eh
Thermal correction to Gibbs Free Energy 0.358946 Eh
Sum of electronic and zero-point Energies -1350.649968 Eh
Sum of electronic and thermal Energies -1350.618720 Eh
Sum of electronic and thermal Enthalpies -1350.617776 Eh
Sum of electronic and thermal Free Energies -1350.715031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0382 -3.0018 1.8449 5.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6791 -134.0032 -152.1803 1.1369 3.5082 -3.8457

JOB |

Energies

Energy Value Units
SCF Done: -1351.07397632 Eh

Energy Value Units
HF -1351.0739763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0382 -3.0018 1.8449 5.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6790 -134.0031 -152.1803 1.1369 3.5082 -3.8457

JOB |

Energies

Energy Value Units
SCF Done: -1351.07397632 Eh

Energy Value Units
HF -1351.0739763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0382 -3.0018 1.8449 5.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6790 -134.0031 -152.1803 1.1369 3.5082 -3.8457

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1351.16413850 Eh

Energy Value Units
HF -1351.1641385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0564 -2.8940 1.7754 5.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0702 -134.4778 -152.2735 0.5634 3.6488 -3.7414

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