GENERAL INFO

Title: picoxystrobin_CONF89_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233638
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H16F3NO4
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: -1351.16227999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5500 -2.2077 1.0543 3.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8209 -127.1997 -150.4324 5.9618 2.8856 10.1592

JOB |

Energies

Energy Value Units
SCF Done: -1351.16227999 Eh
Zero-point correction 0.314366 Eh
Thermal correction to Energy 0.338334 Eh
Thermal correction to Enthalpy 0.339279 Eh
Thermal correction to Gibbs Free Energy 0.258648 Eh
Sum of electronic and zero-point Energies -1350.847914 Eh
Sum of electronic and thermal Energies -1350.823946 Eh
Sum of electronic and thermal Enthalpies -1350.823001 Eh
Sum of electronic and thermal Free Energies -1350.903632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5500 -2.2077 1.0543 3.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8209 -127.1997 -150.4324 5.9618 2.8856 10.1592

JOB |

Energies

Energy Value Units
SCF Done: -1351.16227999 Eh

Energy Value Units
HF -1351.16228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5500 -2.2077 1.0543 3.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8209 -127.1997 -150.4324 5.9618 2.8856 10.1592

JOB |

Energies

Energy Value Units
SCF Done: -1351.16227999 Eh

Energy Value Units
HF -1351.16228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5500 -2.2077 1.0543 3.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8209 -127.1997 -150.4324 5.9618 2.8856 10.1592

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1351.25462647 Eh

Energy Value Units
HF -1351.2546265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4841 -2.2554 1.1634 3.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0843 -127.0849 -150.2475 5.4209 3.1640 10.2963

Report data Creative Commons License
This HTML file Creative Commons License