GENERAL INFO

Title: Pyridaben_CONF131_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346428
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H25ClN2OS
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: -1782.54351324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0919 -0.1287 1.7090 3.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2194 -152.0293 -164.0694 2.5372 -3.6562 2.4071

JOB |

Energies

Energy Value Units
SCF Done: -1782.54351324 Eh
Zero-point correction 0.405974 Eh
Thermal correction to Energy 0.430532 Eh
Thermal correction to Enthalpy 0.431476 Eh
Thermal correction to Gibbs Free Energy 0.352181 Eh
Sum of electronic and zero-point Energies -1782.137539 Eh
Sum of electronic and thermal Energies -1782.112981 Eh
Sum of electronic and thermal Enthalpies -1782.112037 Eh
Sum of electronic and thermal Free Energies -1782.191332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0919 -0.1287 1.7090 3.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2194 -152.0293 -164.0694 2.5372 -3.6562 2.4071

JOB |

Energies

Energy Value Units
SCF Done: -1782.54351324 Eh

Energy Value Units
HF -1782.5435132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0919 -0.1287 1.7090 3.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2194 -152.0293 -164.0694 2.5372 -3.6562 2.4071

JOB |

Energies

Energy Value Units
SCF Done: -1782.54351324 Eh

Energy Value Units
HF -1782.5435132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0919 -0.1287 1.7090 3.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2194 -152.0293 -164.0694 2.5372 -3.6562 2.4071

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.61650163 Eh

Energy Value Units
HF -1782.6165016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9915 -0.1115 1.6854 3.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4522 -151.8833 -163.7263 2.4103 -3.6810 2.4196

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