GENERAL INFO

Title: flupoxam_CONF53_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372042
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14ClF5N4O2
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: -2061.88658143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0898 -4.3449 4.3555 7.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2319 -170.3764 -185.5611 23.2476 -3.8390 10.0246

JOB |

Energies

Energy Value Units
SCF Done: -2061.88658143 Eh
Zero-point correction 0.315068 Eh
Thermal correction to Energy 0.342416 Eh
Thermal correction to Enthalpy 0.343360 Eh
Thermal correction to Gibbs Free Energy 0.253308 Eh
Sum of electronic and zero-point Energies -2061.571513 Eh
Sum of electronic and thermal Energies -2061.544166 Eh
Sum of electronic and thermal Enthalpies -2061.543222 Eh
Sum of electronic and thermal Free Energies -2061.633273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0898 -4.3449 4.3555 7.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2319 -170.3764 -185.5611 23.2476 -3.8390 10.0246

JOB |

Energies

Energy Value Units
SCF Done: -2061.88658143 Eh

Energy Value Units
HF -2061.8865814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0898 -4.3449 4.3555 7.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2319 -170.3764 -185.5611 23.2476 -3.8390 10.0246

JOB |

Energies

Energy Value Units
SCF Done: -2061.88658143 Eh

Energy Value Units
HF -2061.8865814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0898 -4.3449 4.3555 7.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2319 -170.3764 -185.5611 23.2476 -3.8390 10.0246

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.99866794 Eh

Energy Value Units
HF -2061.9986679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1028 -4.3464 4.2113 7.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.7659 -169.8510 -184.4213 23.1010 -4.0660 9.7145

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