GENERAL INFO

Title: azoxystrobin_E_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424451
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H17N3O5
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: -1389.36389612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6135 4.1822 1.6801 7.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4107 -181.4306 -168.2263 0.5042 3.7055 1.3443

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Energies

Energy Value Units
SCF Done: -1389.36389612 Eh
Zero-point correction 0.352543 Eh
Thermal correction to Energy 0.379079 Eh
Thermal correction to Enthalpy 0.380023 Eh
Thermal correction to Gibbs Free Energy 0.292644 Eh
Sum of electronic and zero-point Energies -1389.011353 Eh
Sum of electronic and thermal Energies -1388.984817 Eh
Sum of electronic and thermal Enthalpies -1388.983873 Eh
Sum of electronic and thermal Free Energies -1389.071252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6135 4.1822 1.6801 7.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4107 -181.4306 -168.2263 0.5042 3.7055 1.3443

JOB |

Energies

Energy Value Units
SCF Done: -1389.36389612 Eh

Energy Value Units
HF -1389.3638961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6135 4.1822 1.6801 7.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4107 -181.4306 -168.2263 0.5043 3.7055 1.3443

JOB |

Energies

Energy Value Units
SCF Done: -1389.36389612 Eh

Energy Value Units
HF -1389.3638961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6135 4.1822 1.6801 7.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4107 -181.4306 -168.2263 0.5043 3.7055 1.3443

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1389.46396835 Eh

Energy Value Units
HF -1389.4639684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6080 4.2633 1.7815 7.2663

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0475 -181.7447 -167.5922 0.0605 4.0273 1.2337

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