GENERAL INFO

Title: Triflumezopyrim_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353020
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: -1439.38994431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4076 4.5583 1.2738 9.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5879 -150.7013 -167.0128 -26.5386 -7.3297 1.6736

JOB |

Energies

Energy Value Units
SCF Done: -1439.38994431 Eh
Zero-point correction 0.302900 Eh
Thermal correction to Energy 0.325654 Eh
Thermal correction to Enthalpy 0.326598 Eh
Thermal correction to Gibbs Free Energy 0.247000 Eh
Sum of electronic and zero-point Energies -1439.087044 Eh
Sum of electronic and thermal Energies -1439.064291 Eh
Sum of electronic and thermal Enthalpies -1439.063346 Eh
Sum of electronic and thermal Free Energies -1439.142944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4076 4.5583 1.2738 9.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5879 -150.7013 -167.0128 -26.5386 -7.3297 1.6736

JOB |

Energies

Energy Value Units
SCF Done: -1439.38994431 Eh

Energy Value Units
HF -1439.3899443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4076 4.5583 1.2738 9.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5879 -150.7013 -167.0128 -26.5386 -7.3297 1.6736

JOB |

Energies

Energy Value Units
SCF Done: -1439.38994431 Eh

Energy Value Units
HF -1439.3899443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4076 4.5583 1.2738 9.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5879 -150.7013 -167.0128 -26.5386 -7.3297 1.6736

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1439.49051310 Eh

Energy Value Units
HF -1439.4905131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1843 4.4836 1.2678 9.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9690 -150.5957 -166.1553 -25.7519 -7.0672 1.6498

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