GENERAL INFO

Title: orysastrobin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233654
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: -1351.07892109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3514 3.1728 -3.1360 6.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0515 -154.9553 -161.4027 -7.5976 12.4598 7.2062

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Energies

Energy Value Units
SCF Done: -1351.07892109 Eh
Zero-point correction 0.424857 Eh
Thermal correction to Energy 0.455539 Eh
Thermal correction to Enthalpy 0.456483 Eh
Thermal correction to Gibbs Free Energy 0.362289 Eh
Sum of electronic and zero-point Energies -1350.654064 Eh
Sum of electronic and thermal Energies -1350.623382 Eh
Sum of electronic and thermal Enthalpies -1350.622438 Eh
Sum of electronic and thermal Free Energies -1350.716633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3514 3.1728 -3.1360 6.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0515 -154.9553 -161.4027 -7.5976 12.4598 7.2062

JOB |

Energies

Energy Value Units
SCF Done: -1351.07892109 Eh

Energy Value Units
HF -1351.0789211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3514 3.1728 -3.1360 6.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0515 -154.9553 -161.4027 -7.5976 12.4598 7.2062

JOB |

Energies

Energy Value Units
SCF Done: -1351.07892109 Eh

Energy Value Units
HF -1351.0789211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3514 3.1728 -3.1360 6.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0515 -154.9553 -161.4027 -7.5976 12.4598 7.2062

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1351.16855607 Eh

Energy Value Units
HF -1351.1685561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2955 3.1904 -3.1948 6.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0465 -154.8196 -161.4484 -7.1149 12.1359 7.0107

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