GENERAL INFO

Title: Pyridaben_CONF144_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346427
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: -1782.54351329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0910 -0.1277 1.7094 3.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2173 -152.0270 -164.0710 -2.5323 3.6560 2.4061

JOB |

Energies

Energy Value Units
SCF Done: -1782.54351329 Eh
Zero-point correction 0.405974 Eh
Thermal correction to Energy 0.430533 Eh
Thermal correction to Enthalpy 0.431477 Eh
Thermal correction to Gibbs Free Energy 0.352180 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 -1782.112036 Eh
Sum of electronic and thermal Free Energies -1782.191334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0910 -0.1277 1.7094 3.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2173 -152.0270 -164.0710 -2.5323 3.6560 2.4061

JOB |

Energies

Energy Value Units
SCF Done: -1782.54351329 Eh

Energy Value Units
HF -1782.5435133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0910 -0.1277 1.7094 3.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2173 -152.0270 -164.0710 -2.5323 3.6560 2.4061

JOB |

Energies

Energy Value Units
SCF Done: -1782.54351329 Eh

Energy Value Units
HF -1782.5435133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0910 -0.1277 1.7094 3.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2173 -152.0270 -164.0710 -2.5323 3.6560 2.4061

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.61650212 Eh

Energy Value Units
HF -1782.6165021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9907 -0.1105 1.6859 3.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4501 -151.8810 -163.7279 -2.4055 3.6809 2.4186

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