GENERAL INFO

Title: Triflumezopyrim_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353019
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H13F3N4O2
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: -1439.38979612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9666 4.8557 -1.8034 10.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6054 -167.7073 -162.6638 14.3120 -18.6209 2.0217

JOB |

Energies

Energy Value Units
SCF Done: -1439.38979612 Eh
Zero-point correction 0.302885 Eh
Thermal correction to Energy 0.325648 Eh
Thermal correction to Enthalpy 0.326592 Eh
Thermal correction to Gibbs Free Energy 0.246635 Eh
Sum of electronic and zero-point Energies -1439.086911 Eh
Sum of electronic and thermal Energies -1439.064148 Eh
Sum of electronic and thermal Enthalpies -1439.063204 Eh
Sum of electronic and thermal Free Energies -1439.143161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9666 4.8557 -1.8034 10.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6054 -167.7073 -162.6638 14.3119 -18.6209 2.0217

JOB |

Energies

Energy Value Units
SCF Done: -1439.38979612 Eh

Energy Value Units
HF -1439.3897961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9666 4.8557 -1.8034 10.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6054 -167.7073 -162.6638 14.3119 -18.6209 2.0217

JOB |

Energies

Energy Value Units
SCF Done: -1439.38979612 Eh

Energy Value Units
HF -1439.3897961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9666 4.8557 -1.8034 10.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6054 -167.7073 -162.6638 14.3119 -18.6209 2.0217

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1439.49036523 Eh

Energy Value Units
HF -1439.4903652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7488 4.6875 -1.8084 10.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6490 -166.9698 -162.0629 14.0556 -17.9678 1.7509

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