GENERAL INFO

Title: triclopyricarb_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423725
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: -2370.74804995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4132 -1.0758 0.7413 1.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3216 -145.7422 -155.8434 -1.0239 2.0053 -1.7554

JOB |

Energies

Energy Value Units
SCF Done: -2370.74804995 Eh
Zero-point correction 0.264288 Eh
Thermal correction to Energy 0.287210 Eh
Thermal correction to Enthalpy 0.288154 Eh
Thermal correction to Gibbs Free Energy 0.209250 Eh
Sum of electronic and zero-point Energies -2370.483762 Eh
Sum of electronic and thermal Energies -2370.460840 Eh
Sum of electronic and thermal Enthalpies -2370.459896 Eh
Sum of electronic and thermal Free Energies -2370.538800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4132 -1.0758 0.7413 1.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3216 -145.7422 -155.8434 -1.0239 2.0053 -1.7554

JOB |

Energies

Energy Value Units
SCF Done: -2370.74804995 Eh

Energy Value Units
HF -2370.7480499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4132 -1.0758 0.7413 1.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3216 -145.7422 -155.8434 -1.0239 2.0053 -1.7554

JOB |

Energies

Energy Value Units
SCF Done: -2370.74804995 Eh

Energy Value Units
HF -2370.7480499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4132 -1.0758 0.7413 1.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3216 -145.7422 -155.8434 -1.0239 2.0053 -1.7554

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2370.83602653 Eh

Energy Value Units
HF -2370.8360265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3366 -1.0507 0.7889 1.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6697 -145.9195 -155.2460 -1.0582 2.4438 -1.6972

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