GENERAL INFO

Title: triclopyricarb_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233570
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: -2370.74837980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1399 1.0385 -0.2012 1.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1170 -162.5674 -150.3576 9.7333 -5.0324 -5.8093

JOB |

Energies

Energy Value Units
SCF Done: -2370.74837980 Eh
Zero-point correction 0.264056 Eh
Thermal correction to Energy 0.287222 Eh
Thermal correction to Enthalpy 0.288166 Eh
Thermal correction to Gibbs Free Energy 0.207937 Eh
Sum of electronic and zero-point Energies -2370.484323 Eh
Sum of electronic and thermal Energies -2370.461158 Eh
Sum of electronic and thermal Enthalpies -2370.460213 Eh
Sum of electronic and thermal Free Energies -2370.540442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1399 1.0385 -0.2012 1.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1170 -162.5674 -150.3576 9.7333 -5.0324 -5.8093

JOB |

Energies

Energy Value Units
SCF Done: -2370.74837980 Eh

Energy Value Units
HF -2370.7483798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1399 1.0385 -0.2012 1.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1170 -162.5674 -150.3576 9.7333 -5.0324 -5.8093

JOB |

Energies

Energy Value Units
SCF Done: -2370.74837980 Eh

Energy Value Units
HF -2370.7483798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1399 1.0385 -0.2012 1.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1170 -162.5674 -150.3576 9.7333 -5.0324 -5.8093

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2370.83628340 Eh

Energy Value Units
HF -2370.8362834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2522 1.0684 -0.1677 1.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0441 -161.7313 -150.2704 9.8456 -4.5345 -5.5424

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