GENERAL INFO

Title: difenoconazole_RS_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432501
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: -2044.94370312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6070 -2.7577 -2.8064 5.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6967 -178.1391 -170.2468 4.0475 -11.5256 6.4180

JOB |

Energies

Energy Value Units
SCF Done: -2044.94370312 Eh
Zero-point correction 0.334001 Eh
Thermal correction to Energy 0.357529 Eh
Thermal correction to Enthalpy 0.358473 Eh
Thermal correction to Gibbs Free Energy 0.275653 Eh
Sum of electronic and zero-point Energies -2044.609702 Eh
Sum of electronic and thermal Energies -2044.586174 Eh
Sum of electronic and thermal Enthalpies -2044.585230 Eh
Sum of electronic and thermal Free Energies -2044.668050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6070 -2.7577 -2.8064 5.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6967 -178.1391 -170.2468 4.0475 -11.5257 6.4180

JOB |

Energies

Energy Value Units
SCF Done: -2044.94370312 Eh

Energy Value Units
HF -2044.9437031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6070 -2.7577 -2.8064 5.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6967 -178.1391 -170.2468 4.0475 -11.5257 6.4180

JOB |

Energies

Energy Value Units
SCF Done: -2044.94370312 Eh

Energy Value Units
HF -2044.9437031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6070 -2.7577 -2.8064 5.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6967 -178.1391 -170.2468 4.0475 -11.5257 6.4180

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2045.03430212 Eh

Energy Value Units
HF -2045.0343021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5765 -2.7310 -2.6978 5.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8499 -177.3483 -169.8767 4.2220 -11.2584 6.0983

Report data Creative Commons License
This HTML file Creative Commons License