GENERAL INFO

Title: difenoconazole_RR_CONF72_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432518
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17Cl2N3O3
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: -2044.94359885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4961 2.9702 0.6821 3.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9071 -169.6869 -171.0608 11.8000 3.2078 5.8889

JOB |

Energies

Energy Value Units
SCF Done: -2044.94359885 Eh
Zero-point correction 0.334110 Eh
Thermal correction to Energy 0.357522 Eh
Thermal correction to Enthalpy 0.358467 Eh
Thermal correction to Gibbs Free Energy 0.276784 Eh
Sum of electronic and zero-point Energies -2044.609488 Eh
Sum of electronic and thermal Energies -2044.586076 Eh
Sum of electronic and thermal Enthalpies -2044.585132 Eh
Sum of electronic and thermal Free Energies -2044.666815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4961 2.9702 0.6821 3.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9071 -169.6869 -171.0608 11.8000 3.2078 5.8889

JOB |

Energies

Energy Value Units
SCF Done: -2044.94359885 Eh

Energy Value Units
HF -2044.9435988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4961 2.9702 0.6821 3.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9071 -169.6869 -171.0608 11.8000 3.2078 5.8889

JOB |

Energies

Energy Value Units
SCF Done: -2044.94359885 Eh

Energy Value Units
HF -2044.9435988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4961 2.9702 0.6821 3.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9071 -169.6869 -171.0608 11.8000 3.2078 5.8889

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2045.03423005 Eh

Energy Value Units
HF -2045.0342301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5161 2.9595 0.6511 3.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6474 -169.2208 -170.4718 11.1258 3.2356 5.5518

Report data Creative Commons License
This HTML file Creative Commons License