GENERAL INFO

Title: fenaminstrobin_CONF71_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424260
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H21Cl2N3O3
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: -2123.54777451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0101 4.2208 0.8459 4.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0525 -163.6532 -182.8626 4.5366 -12.5460 -7.6276

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Energies

Energy Value Units
SCF Done: -2123.54777451 Eh
Zero-point correction 0.385349 Eh
Thermal correction to Energy 0.414384 Eh
Thermal correction to Enthalpy 0.415329 Eh
Thermal correction to Gibbs Free Energy 0.321865 Eh
Sum of electronic and zero-point Energies -2123.162425 Eh
Sum of electronic and thermal Energies -2123.133390 Eh
Sum of electronic and thermal Enthalpies -2123.132446 Eh
Sum of electronic and thermal Free Energies -2123.225909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0101 4.2208 0.8459 4.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0525 -163.6532 -182.8626 4.5366 -12.5460 -7.6276

JOB |

Energies

Energy Value Units
SCF Done: -2123.54777451 Eh

Energy Value Units
HF -2123.5477745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0101 4.2208 0.8459 4.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0525 -163.6532 -182.8626 4.5366 -12.5460 -7.6276

JOB |

Energies

Energy Value Units
SCF Done: -2123.54777451 Eh

Energy Value Units
HF -2123.5477745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0101 4.2208 0.8459 4.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0525 -163.6532 -182.8626 4.5366 -12.5460 -7.6276

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2123.63936006 Eh

Energy Value Units
HF -2123.6393601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9601 4.1193 0.9322 4.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8021 -163.8795 -182.3828 4.4032 -12.2765 -7.7214

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