GENERAL INFO

Title: picoxystrobin_CONF59_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233633
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1351.15693075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8926 -2.4174 0.7911 3.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7870 -124.7053 -150.6417 -6.1819 -4.7275 8.8635

JOB |

Energies

Energy Value Units
SCF Done: -1351.15693075 Eh
Zero-point correction 0.313943 Eh
Thermal correction to Energy 0.338039 Eh
Thermal correction to Enthalpy 0.338983 Eh
Thermal correction to Gibbs Free Energy 0.257495 Eh
Sum of electronic and zero-point Energies -1350.842988 Eh
Sum of electronic and thermal Energies -1350.818891 Eh
Sum of electronic and thermal Enthalpies -1350.817947 Eh
Sum of electronic and thermal Free Energies -1350.899436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8926 -2.4174 0.7911 3.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7870 -124.7053 -150.6417 -6.1819 -4.7275 8.8635

JOB |

Energies

Energy Value Units
SCF Done: -1351.15693075 Eh

Energy Value Units
HF -1351.1569308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8926 -2.4174 0.7911 3.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7870 -124.7053 -150.6417 -6.1819 -4.7275 8.8635

JOB |

Energies

Energy Value Units
SCF Done: -1351.15693075 Eh

Energy Value Units
HF -1351.1569308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8926 -2.4174 0.7911 3.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7870 -124.7053 -150.6417 -6.1819 -4.7275 8.8635

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1351.24872239 Eh

Energy Value Units
HF -1351.2487224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8297 -2.4647 0.9179 3.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1255 -124.5287 -150.4666 -5.5836 -5.0295 9.0596

Report data Creative Commons License
This HTML file Creative Commons License