GENERAL INFO

Title: coumoxystrobin_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424342
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
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: -1459.46837239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0630 5.3919 0.8110 5.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6643 -184.5510 -187.4528 -11.7603 -0.0442 -6.5011

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Energies

Energy Value Units
SCF Done: -1459.46837239 Eh
Zero-point correction 0.489129 Eh
Thermal correction to Energy 0.520430 Eh
Thermal correction to Enthalpy 0.521374 Eh
Thermal correction to Gibbs Free Energy 0.423661 Eh
Sum of electronic and zero-point Energies -1458.979244 Eh
Sum of electronic and thermal Energies -1458.947943 Eh
Sum of electronic and thermal Enthalpies -1458.946999 Eh
Sum of electronic and thermal Free Energies -1459.044712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0630 5.3919 0.8110 5.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6643 -184.5510 -187.4528 -11.7603 -0.0442 -6.5011

JOB |

Energies

Energy Value Units
SCF Done: -1459.46837239 Eh

Energy Value Units
HF -1459.4683724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0630 5.3919 0.8110 5.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6643 -184.5510 -187.4528 -11.7603 -0.0442 -6.5011

JOB |

Energies

Energy Value Units
SCF Done: -1459.46837239 Eh

Energy Value Units
HF -1459.4683724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0630 5.3919 0.8110 5.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6642 -184.5510 -187.4528 -11.7603 -0.0442 -6.5011

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1459.56977390 Eh

Energy Value Units
HF -1459.5697739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9969 5.4248 0.8820 5.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8140 -184.6744 -187.1819 -11.0263 0.1967 -6.7985

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