GENERAL INFO

Title: picoxystrobin_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423883
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

JOB |

Energies

Energy Value Units
SCF Done: -1351.14148280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8050 1.3537 -0.6895 3.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3360 -145.4855 -141.3921 -16.1362 -9.9806 1.9210

JOB |

Energies

Energy Value Units
SCF Done: -1351.14148280 Eh
Zero-point correction 0.314622 Eh
Thermal correction to Energy 0.338869 Eh
Thermal correction to Enthalpy 0.339813 Eh
Thermal correction to Gibbs Free Energy 0.256571 Eh
Sum of electronic and zero-point Energies -1350.826861 Eh
Sum of electronic and thermal Energies -1350.802614 Eh
Sum of electronic and thermal Enthalpies -1350.801669 Eh
Sum of electronic and thermal Free Energies -1350.884912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8050 1.3537 -0.6895 3.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3360 -145.4855 -141.3921 -16.1362 -9.9806 1.9210

JOB |

Energies

Energy Value Units
SCF Done: -1351.14148280 Eh

Energy Value Units
HF -1351.1414828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8050 1.3537 -0.6895 3.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3360 -145.4855 -141.3921 -16.1362 -9.9806 1.9210

JOB |

Energies

Energy Value Units
SCF Done: -1351.14148280 Eh

Energy Value Units
HF -1351.1414828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8050 1.3537 -0.6895 3.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3360 -145.4855 -141.3921 -16.1362 -9.9806 1.9210

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1351.23591341 Eh

Energy Value Units
HF -1351.2359134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7246 1.1580 -0.7151 3.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1837 -145.4406 -141.0954 -15.9637 -9.7688 1.7980

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