GENERAL INFO

Title: Triflumezopyrim_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353022
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
-8.4069 4.5574 1.2753 9.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5891 -150.7032 -167.0114 -26.5376 -7.3351 1.6759

JOB |

Energies

Energy Value Units
SCF Done: -1439.38994431 Eh
Zero-point correction 0.302900 Eh
Thermal correction to Energy 0.325652 Eh
Thermal correction to Enthalpy 0.326596 Eh
Thermal correction to Gibbs Free Energy 0.247019 Eh
Sum of electronic and zero-point Energies -1439.087045 Eh
Sum of electronic and thermal Energies -1439.064292 Eh
Sum of electronic and thermal Enthalpies -1439.063348 Eh
Sum of electronic and thermal Free Energies -1439.142925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4069 4.5574 1.2754 9.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5891 -150.7032 -167.0114 -26.5375 -7.3351 1.6759

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
-8.4069 4.5574 1.2753 9.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5891 -150.7032 -167.0114 -26.5375 -7.3351 1.6759

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
-8.4069 4.5574 1.2753 9.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5891 -150.7032 -167.0114 -26.5375 -7.3351 1.6759

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1439.49051137 Eh

Energy Value Units
HF -1439.4905114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1836 4.4827 1.2693 9.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9703 -150.5975 -166.1539 -25.7507 -7.0723 1.6522

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