GENERAL INFO

Title: flupoxam_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372054
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

JOB |

Energies

Energy Value Units
SCF Done: -2061.85545034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4147 -0.3051 4.4964 5.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5500 -170.5209 -186.9070 -15.7098 7.0652 4.5869

JOB |

Energies

Energy Value Units
SCF Done: -2061.85545034 Eh
Zero-point correction 0.315648 Eh
Thermal correction to Energy 0.342962 Eh
Thermal correction to Enthalpy 0.343906 Eh
Thermal correction to Gibbs Free Energy 0.253702 Eh
Sum of electronic and zero-point Energies -2061.539803 Eh
Sum of electronic and thermal Energies -2061.512488 Eh
Sum of electronic and thermal Enthalpies -2061.511544 Eh
Sum of electronic and thermal Free Energies -2061.601749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4147 -0.3051 4.4964 5.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5500 -170.5209 -186.9070 -15.7098 7.0652 4.5869

JOB |

Energies

Energy Value Units
SCF Done: -2061.85545034 Eh

Energy Value Units
HF -2061.8554503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4147 -0.3051 4.4964 5.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5500 -170.5209 -186.9070 -15.7098 7.0652 4.5869

JOB |

Energies

Energy Value Units
SCF Done: -2061.85545034 Eh

Energy Value Units
HF -2061.8554503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4147 -0.3051 4.4964 5.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5500 -170.5209 -186.9070 -15.7098 7.0652 4.5869

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2061.96976874 Eh

Energy Value Units
HF -2061.9697687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3873 -0.3877 4.3526 5.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4548 -169.9500 -185.8666 -15.2872 7.1916 4.3470

Report data Creative Commons License
This HTML file Creative Commons License