GENERAL INFO

Title: dimoxystrobin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424319
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: -1072.76384513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7881 -0.8524 2.7383 3.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2430 -116.8397 -133.7581 6.9030 -2.3544 -7.8644

JOB |

Energies

Energy Value Units
SCF Done: -1072.76384513 Eh
Zero-point correction 0.376415 Eh
Thermal correction to Energy 0.400639 Eh
Thermal correction to Enthalpy 0.401583 Eh
Thermal correction to Gibbs Free Energy 0.321716 Eh
Sum of electronic and zero-point Energies -1072.387430 Eh
Sum of electronic and thermal Energies -1072.363206 Eh
Sum of electronic and thermal Enthalpies -1072.362262 Eh
Sum of electronic and thermal Free Energies -1072.442129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7881 -0.8524 2.7383 3.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2430 -116.8397 -133.7581 6.9030 -2.3544 -7.8644

JOB |

Energies

Energy Value Units
SCF Done: -1072.76384513 Eh

Energy Value Units
HF -1072.7638451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7881 -0.8524 2.7383 3.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2430 -116.8397 -133.7581 6.9030 -2.3544 -7.8644

JOB |

Energies

Energy Value Units
SCF Done: -1072.76384513 Eh

Energy Value Units
HF -1072.7638451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7881 -0.8524 2.7383 3.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2430 -116.8397 -133.7581 6.9030 -2.3544 -7.8644

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1072.83663048 Eh

Energy Value Units
HF -1072.8366305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7052 -0.8594 2.6769 3.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1676 -117.3048 -133.6989 6.8128 -2.4828 -7.5472

Report data Creative Commons License
This HTML file Creative Commons License