GENERAL INFO

Title: Pyridaben_CONF128_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346429
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: -1782.54351330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0907 -0.1268 1.7097 3.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2152 -152.0224 -164.0740 -2.5271 3.6558 2.4052

JOB |

Energies

Energy Value Units
SCF Done: -1782.54351330 Eh
Zero-point correction 0.405975 Eh
Thermal correction to Energy 0.430533 Eh
Thermal correction to Enthalpy 0.431477 Eh
Thermal correction to Gibbs Free Energy 0.352179 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
-3.0907 -0.1268 1.7097 3.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2152 -152.0224 -164.0740 -2.5271 3.6558 2.4052

JOB |

Energies

Energy Value Units
SCF Done: -1782.54351330 Eh

Energy Value Units
HF -1782.5435133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0907 -0.1268 1.7097 3.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2152 -152.0224 -164.0740 -2.5271 3.6558 2.4052

JOB |

Energies

Energy Value Units
SCF Done: -1782.54351330 Eh

Energy Value Units
HF -1782.5435133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0907 -0.1268 1.7097 3.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2152 -152.0224 -164.0740 -2.5271 3.6558 2.4052

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.61650156 Eh

Energy Value Units
HF -1782.6165016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9904 -0.1097 1.6861 3.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4481 -151.8766 -163.7308 -2.4005 3.6806 2.4177

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