GENERAL INFO

Title: fludioxonil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270728
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H6F2N2O2
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: -920.780424805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3593 -3.7906 -0.0150 3.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8405 -84.3140 -105.9352 -26.3801 -0.0373 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -920.780424805 Eh
Zero-point correction 0.161621 Eh
Thermal correction to Energy 0.174300 Eh
Thermal correction to Enthalpy 0.175244 Eh
Thermal correction to Gibbs Free Energy 0.121985 Eh
Sum of electronic and zero-point Energies -920.618804 Eh
Sum of electronic and thermal Energies -920.606125 Eh
Sum of electronic and thermal Enthalpies -920.605181 Eh
Sum of electronic and thermal Free Energies -920.658439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3593 -3.7906 -0.0150 3.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8405 -84.3140 -105.9352 -26.3801 -0.0373 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -920.780424805 Eh

Energy Value Units
HF -920.7804248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3593 -3.7906 -0.0150 3.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8405 -84.3140 -105.9352 -26.3801 -0.0373 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -920.780424805 Eh

Energy Value Units
HF -920.7804248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3593 -3.7906 -0.0150 3.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8405 -84.3140 -105.9352 -26.3801 -0.0373 -0.0063

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -920.848322704 Eh

Energy Value Units
HF -920.8483227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1719 -3.8766 -0.0145 3.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2027 -84.5878 -105.2205 -25.9765 -0.0374 -0.0063

Report data Creative Commons License
This HTML file Creative Commons License