GENERAL INFO

Title: fluquinconazole_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432307
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H8Cl2FN5O
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: -1984.10490211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9377 1.0323 -0.2881 1.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6245 -171.6149 -150.6353 -10.8610 -4.4495 1.7946

JOB |

Energies

Energy Value Units
SCF Done: -1984.10490211 Eh
Zero-point correction 0.219809 Eh
Thermal correction to Energy 0.239310 Eh
Thermal correction to Enthalpy 0.240254 Eh
Thermal correction to Gibbs Free Energy 0.169250 Eh
Sum of electronic and zero-point Energies -1983.885093 Eh
Sum of electronic and thermal Energies -1983.865592 Eh
Sum of electronic and thermal Enthalpies -1983.864648 Eh
Sum of electronic and thermal Free Energies -1983.935652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9377 1.0323 -0.2881 1.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6245 -171.6149 -150.6353 -10.8610 -4.4495 1.7946

JOB |

Energies

Energy Value Units
SCF Done: -1984.10490211 Eh

Energy Value Units
HF -1984.1049021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9377 1.0323 -0.2881 1.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6245 -171.6149 -150.6353 -10.8610 -4.4495 1.7946

JOB |

Energies

Energy Value Units
SCF Done: -1984.10490211 Eh

Energy Value Units
HF -1984.1049021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9377 1.0323 -0.2881 1.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6245 -171.6149 -150.6353 -10.8610 -4.4495 1.7946

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1984.19157090 Eh

Energy Value Units
HF -1984.1915709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9722 0.9953 -0.2671 1.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7765 -170.5326 -150.1776 -10.2474 -4.3250 1.6720

Report data Creative Commons License
This HTML file Creative Commons License