GENERAL INFO

Title: dimoxystrobin_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424315
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: -1072.76360792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7921 1.8395 -2.4051 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5172 -121.4544 -155.4416 1.8512 -11.7111 6.0079

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Energies

Energy Value Units
SCF Done: -1072.76360792 Eh
Zero-point correction 0.376432 Eh
Thermal correction to Energy 0.400811 Eh
Thermal correction to Enthalpy 0.401755 Eh
Thermal correction to Gibbs Free Energy 0.320853 Eh
Sum of electronic and zero-point Energies -1072.387176 Eh
Sum of electronic and thermal Energies -1072.362797 Eh
Sum of electronic and thermal Enthalpies -1072.361852 Eh
Sum of electronic and thermal Free Energies -1072.442755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7921 1.8395 -2.4051 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5172 -121.4544 -155.4416 1.8512 -11.7111 6.0079

JOB |

Energies

Energy Value Units
SCF Done: -1072.76360792 Eh

Energy Value Units
HF -1072.7636079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7921 1.8395 -2.4051 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5172 -121.4544 -155.4416 1.8512 -11.7111 6.0079

JOB |

Energies

Energy Value Units
SCF Done: -1072.76360792 Eh

Energy Value Units
HF -1072.7636079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7921 1.8395 -2.4051 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5172 -121.4544 -155.4416 1.8512 -11.7111 6.0079

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1072.83631314 Eh

Energy Value Units
HF -1072.8363131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6771 1.8397 -2.4680 3.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8008 -121.9949 -154.9072 1.8264 -11.5322 5.9671

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