GENERAL INFO

Title: pyraoxystrobin_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423829
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H21ClN2O4
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: -1721.96928574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5432 -0.3901 1.0763 4.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1026 -163.7261 -172.6376 2.8934 -2.5321 -9.2985

JOB |

Energies

Energy Value Units
SCF Done: -1721.96928574 Eh
Zero-point correction 0.392476 Eh
Thermal correction to Energy 0.419584 Eh
Thermal correction to Enthalpy 0.420528 Eh
Thermal correction to Gibbs Free Energy 0.333523 Eh
Sum of electronic and zero-point Energies -1721.576810 Eh
Sum of electronic and thermal Energies -1721.549702 Eh
Sum of electronic and thermal Enthalpies -1721.548758 Eh
Sum of electronic and thermal Free Energies -1721.635762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5432 -0.3901 1.0763 4.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1026 -163.7261 -172.6376 2.8934 -2.5321 -9.2985

JOB |

Energies

Energy Value Units
SCF Done: -1721.96928574 Eh

Energy Value Units
HF -1721.9692857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5432 -0.3901 1.0763 4.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1026 -163.7261 -172.6376 2.8934 -2.5321 -9.2985

JOB |

Energies

Energy Value Units
SCF Done: -1721.96928574 Eh

Energy Value Units
HF -1721.9692857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5432 -0.3901 1.0763 4.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1026 -163.7261 -172.6376 2.8934 -2.5321 -9.2985

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1722.06414593 Eh

Energy Value Units
HF -1722.0641459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5872 -0.4625 1.0057 4.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8710 -163.9313 -172.0040 2.9339 -2.3340 -8.8721

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