GENERAL INFO

Title: picoxystrobin_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423884
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: -1351.14423354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0867 1.0579 0.6663 1.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3074 -130.7806 -149.2129 -4.7879 -0.9108 2.7548

JOB |

Energies

Energy Value Units
SCF Done: -1351.14423354 Eh
Zero-point correction 0.314948 Eh
Thermal correction to Energy 0.339021 Eh
Thermal correction to Enthalpy 0.339966 Eh
Thermal correction to Gibbs Free Energy 0.258724 Eh
Sum of electronic and zero-point Energies -1350.829285 Eh
Sum of electronic and thermal Energies -1350.805212 Eh
Sum of electronic and thermal Enthalpies -1350.804268 Eh
Sum of electronic and thermal Free Energies -1350.885509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0867 1.0579 0.6663 1.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3074 -130.7806 -149.2129 -4.7879 -0.9108 2.7548

JOB |

Energies

Energy Value Units
SCF Done: -1351.14423354 Eh

Energy Value Units
HF -1351.1442335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0867 1.0578 0.6663 1.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3074 -130.7806 -149.2129 -4.7879 -0.9108 2.7548

JOB |

Energies

Energy Value Units
SCF Done: -1351.14423354 Eh

Energy Value Units
HF -1351.1442335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0867 1.0578 0.6663 1.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3074 -130.7806 -149.2129 -4.7879 -0.9108 2.7548

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1351.23826169 Eh

Energy Value Units
HF -1351.2382617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1429 0.9276 0.7179 1.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7492 -130.8744 -148.8445 -4.5650 -0.9144 2.8843

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