GENERAL INFO

Title: dimoxystrobin_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424318
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H22N2O3
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: -1072.76287714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0704 5.1154 0.6187 5.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1517 -137.3588 -137.5321 8.8756 -11.4416 1.6320

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Energies

Energy Value Units
SCF Done: -1072.76287714 Eh
Zero-point correction 0.376428 Eh
Thermal correction to Energy 0.400777 Eh
Thermal correction to Enthalpy 0.401721 Eh
Thermal correction to Gibbs Free Energy 0.320552 Eh
Sum of electronic and zero-point Energies -1072.386449 Eh
Sum of electronic and thermal Energies -1072.362100 Eh
Sum of electronic and thermal Enthalpies -1072.361156 Eh
Sum of electronic and thermal Free Energies -1072.442325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0704 5.1154 0.6187 5.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1517 -137.3588 -137.5321 8.8756 -11.4417 1.6320

JOB |

Energies

Energy Value Units
SCF Done: -1072.76287714 Eh

Energy Value Units
HF -1072.7628771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0704 5.1154 0.6187 5.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1517 -137.3588 -137.5321 8.8756 -11.4416 1.6321

JOB |

Energies

Energy Value Units
SCF Done: -1072.76287714 Eh

Energy Value Units
HF -1072.7628771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0704 5.1154 0.6187 5.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1517 -137.3588 -137.5321 8.8756 -11.4416 1.6321

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1072.83561620 Eh

Energy Value Units
HF -1072.8356162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9615 5.0428 0.5497 5.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4178 -137.4789 -137.3306 8.9405 -11.0938 1.6638

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