GENERAL INFO

Title: Pyridaben_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346426
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: -1782.54303415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1047 0.6012 -1.6808 3.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2008 -151.4054 -164.4832 1.0740 -4.3851 -1.3269

JOB |

Energies

Energy Value Units
SCF Done: -1782.54303415 Eh
Zero-point correction 0.405952 Eh
Thermal correction to Energy 0.430566 Eh
Thermal correction to Enthalpy 0.431511 Eh
Thermal correction to Gibbs Free Energy 0.350924 Eh
Sum of electronic and zero-point Energies -1782.137083 Eh
Sum of electronic and thermal Energies -1782.112468 Eh
Sum of electronic and thermal Enthalpies -1782.111524 Eh
Sum of electronic and thermal Free Energies -1782.192111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1047 0.6012 -1.6808 3.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2008 -151.4054 -164.4832 1.0740 -4.3851 -1.3269

JOB |

Energies

Energy Value Units
SCF Done: -1782.54303415 Eh

Energy Value Units
HF -1782.5430341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1047 0.6012 -1.6808 3.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2008 -151.4054 -164.4832 1.0740 -4.3851 -1.3269

JOB |

Energies

Energy Value Units
SCF Done: -1782.54303415 Eh

Energy Value Units
HF -1782.5430341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1047 0.6012 -1.6808 3.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2008 -151.4054 -164.4832 1.0740 -4.3851 -1.3269

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.61603767 Eh

Energy Value Units
HF -1782.6160377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0008 0.5999 -1.6500 3.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4540 -151.3135 -164.1062 1.0216 -4.4431 -1.3582

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