GENERAL INFO

Title: diniconazole_E_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432490
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H17Cl2N3O
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: -1741.99865489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0136 -0.2233 0.4938 1.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8821 -146.4322 -139.9072 3.6335 1.0320 1.9341

JOB |

Energies

Energy Value Units
SCF Done: -1741.99865489 Eh
Zero-point correction 0.300121 Eh
Thermal correction to Energy 0.320198 Eh
Thermal correction to Enthalpy 0.321143 Eh
Thermal correction to Gibbs Free Energy 0.250159 Eh
Sum of electronic and zero-point Energies -1741.698534 Eh
Sum of electronic and thermal Energies -1741.678457 Eh
Sum of electronic and thermal Enthalpies -1741.677512 Eh
Sum of electronic and thermal Free Energies -1741.748496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0136 -0.2233 0.4938 1.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8821 -146.4322 -139.9072 3.6335 1.0320 1.9341

JOB |

Energies

Energy Value Units
SCF Done: -1741.99865489 Eh

Energy Value Units
HF -1741.9986549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0136 -0.2233 0.4938 1.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8821 -146.4322 -139.9072 3.6335 1.0320 1.9341

JOB |

Energies

Energy Value Units
SCF Done: -1741.99865489 Eh

Energy Value Units
HF -1741.9986549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0136 -0.2233 0.4938 1.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8821 -146.4322 -139.9072 3.6335 1.0320 1.9341

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1742.06502520 Eh

Energy Value Units
HF -1742.0650252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0037 -0.1966 0.4337 1.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5576 -145.7757 -139.4648 3.6501 0.9917 1.8510

Report data Creative Commons License
This HTML file Creative Commons License