GENERAL INFO

Title: Flupyrimin_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353102
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9ClF3N3O
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: -1500.38076563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1634 -15.5995 3.7358 17.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4263 -112.9307 -126.6582 -15.2653 -2.1316 1.3104

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Energies

Energy Value Units
SCF Done: -1500.38076563 Eh
Zero-point correction 0.207210 Eh
Thermal correction to Energy 0.224929 Eh
Thermal correction to Enthalpy 0.225873 Eh
Thermal correction to Gibbs Free Energy 0.157459 Eh
Sum of electronic and zero-point Energies -1500.173555 Eh
Sum of electronic and thermal Energies -1500.155837 Eh
Sum of electronic and thermal Enthalpies -1500.154893 Eh
Sum of electronic and thermal Free Energies -1500.223306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1634 -15.5995 3.7358 17.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4263 -112.9307 -126.6582 -15.2653 -2.1316 1.3104

JOB |

Energies

Energy Value Units
SCF Done: -1500.38076563 Eh

Energy Value Units
HF -1500.3807656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1634 -15.5995 3.7358 17.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4263 -112.9307 -126.6582 -15.2653 -2.1316 1.3104

JOB |

Energies

Energy Value Units
SCF Done: -1500.38076563 Eh

Energy Value Units
HF -1500.3807656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1634 -15.5995 3.7358 17.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4263 -112.9307 -126.6582 -15.2653 -2.1316 1.3104

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1500.45560582 Eh

Energy Value Units
HF -1500.4556058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0511 -15.3857 3.8010 17.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7316 -112.6044 -126.0567 -15.1272 -2.0695 1.3429

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