GENERAL INFO

Title: Pyridaben_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346415
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: -1782.55321195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7577 -0.7104 3.1764 5.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0752 -148.1922 -164.7740 -7.0252 5.5553 4.4137

JOB |

Energies

Energy Value Units
SCF Done: -1782.55321195 Eh
Zero-point correction 0.405081 Eh
Thermal correction to Energy 0.429727 Eh
Thermal correction to Enthalpy 0.430671 Eh
Thermal correction to Gibbs Free Energy 0.350926 Eh
Sum of electronic and zero-point Energies -1782.148131 Eh
Sum of electronic and thermal Energies -1782.123485 Eh
Sum of electronic and thermal Enthalpies -1782.122541 Eh
Sum of electronic and thermal Free Energies -1782.202286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7577 -0.7104 3.1764 5.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0752 -148.1922 -164.7740 -7.0252 5.5553 4.4137

JOB |

Energies

Energy Value Units
SCF Done: -1782.55321195 Eh

Energy Value Units
HF -1782.5532119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7577 -0.7104 3.1764 5.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0752 -148.1922 -164.7740 -7.0252 5.5553 4.4137

JOB |

Energies

Energy Value Units
SCF Done: -1782.55321195 Eh

Energy Value Units
HF -1782.5532119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7577 -0.7104 3.1764 5.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0752 -148.1922 -164.7740 -7.0252 5.5553 4.4137

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.62500906 Eh

Energy Value Units
HF -1782.6250091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6825 -0.6884 3.1630 5.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4784 -147.9311 -164.4977 -6.8247 5.6712 4.4975

Report data Creative Commons License
This HTML file Creative Commons License