GENERAL INFO

Title: Pyridaben_CONF131_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346419
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1782.55319924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7165 -0.7993 3.2181 5.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6512 -148.5567 -164.7522 7.3574 -5.5423 4.5365

JOB |

Energies

Energy Value Units
SCF Done: -1782.55319924 Eh
Zero-point correction 0.405133 Eh
Thermal correction to Energy 0.429749 Eh
Thermal correction to Enthalpy 0.430693 Eh
Thermal correction to Gibbs Free Energy 0.351211 Eh
Sum of electronic and zero-point Energies -1782.148066 Eh
Sum of electronic and thermal Energies -1782.123450 Eh
Sum of electronic and thermal Enthalpies -1782.122506 Eh
Sum of electronic and thermal Free Energies -1782.201989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7165 -0.7993 3.2181 5.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6512 -148.5567 -164.7522 7.3574 -5.5423 4.5365

JOB |

Energies

Energy Value Units
SCF Done: -1782.55319924 Eh

Energy Value Units
HF -1782.5531992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7165 -0.7993 3.2181 5.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6512 -148.5567 -164.7522 7.3574 -5.5423 4.5365

JOB |

Energies

Energy Value Units
SCF Done: -1782.55319924 Eh

Energy Value Units
HF -1782.5531992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7165 -0.7993 3.2181 5.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6512 -148.5567 -164.7522 7.3574 -5.5423 4.5365

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.62500375 Eh

Energy Value Units
HF -1782.6250037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6416 -0.7761 3.2044 5.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0600 -148.2835 -164.4840 7.1510 -5.6532 4.6170

Report data Creative Commons License
This HTML file Creative Commons License