GENERAL INFO

Title: triclopyricarb_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423729
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H13Cl3N2O4
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: -2370.74872631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5056 1.2956 1.2583 1.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4729 -159.2262 -155.7137 3.8113 -3.2584 -4.4336

JOB |

Energies

Energy Value Units
SCF Done: -2370.74872631 Eh
Zero-point correction 0.264223 Eh
Thermal correction to Energy 0.287205 Eh
Thermal correction to Enthalpy 0.288149 Eh
Thermal correction to Gibbs Free Energy 0.209263 Eh
Sum of electronic and zero-point Energies -2370.484503 Eh
Sum of electronic and thermal Energies -2370.461521 Eh
Sum of electronic and thermal Enthalpies -2370.460577 Eh
Sum of electronic and thermal Free Energies -2370.539463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5056 1.2956 1.2583 1.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4729 -159.2262 -155.7137 3.8113 -3.2583 -4.4336

JOB |

Energies

Energy Value Units
SCF Done: -2370.74872631 Eh

Energy Value Units
HF -2370.7487263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5056 1.2956 1.2583 1.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4729 -159.2262 -155.7137 3.8113 -3.2583 -4.4336

JOB |

Energies

Energy Value Units
SCF Done: -2370.74872631 Eh

Energy Value Units
HF -2370.7487263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5056 1.2956 1.2583 1.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4729 -159.2262 -155.7137 3.8113 -3.2583 -4.4336

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2370.83655666 Eh

Energy Value Units
HF -2370.8365567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5408 1.2896 1.2707 1.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5157 -158.9067 -155.0371 3.7118 -2.8390 -4.6476

Report data Creative Commons License
This HTML file Creative Commons License