GENERAL INFO

Title: pyraclostrobin_CONF86_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423858
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H18ClN3O4
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: -1660.52623669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0424 -0.8290 -0.0368 2.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3994 -147.6509 -160.3201 11.9227 1.1258 -8.8691

JOB |

Energies

Energy Value Units
SCF Done: -1660.52623669 Eh
Zero-point correction 0.346282 Eh
Thermal correction to Energy 0.370793 Eh
Thermal correction to Enthalpy 0.371737 Eh
Thermal correction to Gibbs Free Energy 0.288914 Eh
Sum of electronic and zero-point Energies -1660.179955 Eh
Sum of electronic and thermal Energies -1660.155444 Eh
Sum of electronic and thermal Enthalpies -1660.154499 Eh
Sum of electronic and thermal Free Energies -1660.237323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0424 -0.8290 -0.0368 2.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3994 -147.6509 -160.3201 11.9227 1.1258 -8.8691

JOB |

Energies

Energy Value Units
SCF Done: -1660.52623669 Eh

Energy Value Units
HF -1660.5262367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0424 -0.8290 -0.0368 2.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3994 -147.6510 -160.3201 11.9227 1.1258 -8.8691

JOB |

Energies

Energy Value Units
SCF Done: -1660.52623669 Eh

Energy Value Units
HF -1660.5262367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0424 -0.8290 -0.0368 2.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3994 -147.6509 -160.3201 11.9227 1.1258 -8.8691

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1660.61836958 Eh

Energy Value Units
HF -1660.6183696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9495 -0.7713 -0.0059 2.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3123 -147.5128 -160.0687 11.5926 1.3861 -8.1699

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