GENERAL INFO

Title: boscalid_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424360
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: -1798.61936152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6875 0.7508 -4.9156 5.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2075 -121.7418 -151.9253 11.2479 8.3980 -1.1300

JOB |

Energies

Energy Value Units
SCF Done: -1798.61936152 Eh
Zero-point correction 0.256895 Eh
Thermal correction to Energy 0.275964 Eh
Thermal correction to Enthalpy 0.276908 Eh
Thermal correction to Gibbs Free Energy 0.206492 Eh
Sum of electronic and zero-point Energies -1798.362467 Eh
Sum of electronic and thermal Energies -1798.343397 Eh
Sum of electronic and thermal Enthalpies -1798.342453 Eh
Sum of electronic and thermal Free Energies -1798.412869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6875 0.7508 -4.9156 5.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2075 -121.7418 -151.9253 11.2479 8.3980 -1.1300

JOB |

Energies

Energy Value Units
SCF Done: -1798.61936152 Eh

Energy Value Units
HF -1798.6193615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6875 0.7508 -4.9156 5.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2075 -121.7418 -151.9253 11.2479 8.3980 -1.1300

JOB |

Energies

Energy Value Units
SCF Done: -1798.61936152 Eh

Energy Value Units
HF -1798.6193615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6875 0.7508 -4.9156 5.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2075 -121.7418 -151.9253 11.2479 8.3980 -1.1300

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1798.69030907 Eh

Energy Value Units
HF -1798.6903091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5825 0.7656 -4.9032 5.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1176 -122.1542 -151.4103 11.1890 8.1987 -1.1493

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