GENERAL INFO

Title: boscalid_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424364
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12Cl2N2O
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: -1798.62160080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0806 -4.4923 -1.9639 4.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5331 -153.2972 -149.7432 19.9106 -6.9933 -7.0729

JOB |

Energies

Energy Value Units
SCF Done: -1798.62160080 Eh
Zero-point correction 0.257438 Eh
Thermal correction to Energy 0.276117 Eh
Thermal correction to Enthalpy 0.277061 Eh
Thermal correction to Gibbs Free Energy 0.209396 Eh
Sum of electronic and zero-point Energies -1798.364163 Eh
Sum of electronic and thermal Energies -1798.345484 Eh
Sum of electronic and thermal Enthalpies -1798.344540 Eh
Sum of electronic and thermal Free Energies -1798.412205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0806 -4.4923 -1.9639 4.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5331 -153.2972 -149.7432 19.9106 -6.9933 -7.0729

JOB |

Energies

Energy Value Units
SCF Done: -1798.62160080 Eh

Energy Value Units
HF -1798.6216008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0806 -4.4923 -1.9639 4.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5331 -153.2972 -149.7432 19.9106 -6.9933 -7.0729

JOB |

Energies

Energy Value Units
SCF Done: -1798.62160080 Eh

Energy Value Units
HF -1798.6216008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0806 -4.4923 -1.9639 4.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5331 -153.2972 -149.7432 19.9106 -6.9933 -7.0729

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1798.69259215 Eh

Energy Value Units
HF -1798.6925922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0354 -4.4363 -1.9622 4.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5385 -152.5981 -149.4019 19.3993 -6.8644 -7.1477

Report data Creative Commons License
This HTML file Creative Commons License