GENERAL INFO

Title: pyraclostrobin_CONF125_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423860
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: -1660.52623677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0423 -0.8300 -0.0382 2.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4022 -147.6557 -160.3211 11.9410 1.1313 -8.8600

JOB |

Energies

Energy Value Units
SCF Done: -1660.52623677 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 -1660.154500 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
-2.0423 -0.8300 -0.0382 2.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4022 -147.6557 -160.3211 11.9410 1.1313 -8.8600

JOB |

Energies

Energy Value Units
SCF Done: -1660.52623677 Eh

Energy Value Units
HF -1660.5262368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0423 -0.8300 -0.0382 2.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4022 -147.6557 -160.3211 11.9410 1.1313 -8.8600

JOB |

Energies

Energy Value Units
SCF Done: -1660.52623677 Eh

Energy Value Units
HF -1660.5262368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0423 -0.8300 -0.0382 2.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4022 -147.6557 -160.3211 11.9410 1.1313 -8.8600

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1660.61837028 Eh

Energy Value Units
HF -1660.6183703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9492 -0.7723 -0.0072 2.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3156 -147.5171 -160.0697 11.6107 1.3918 -8.1613

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