GENERAL INFO

Title: triaziflam_CONF200_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372007
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H24FN5O
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: -1111.50179381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1945 0.9059 1.0535 2.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6094 -137.4893 -133.0004 -7.3747 -5.2796 -8.6292

JOB |

Energies

Energy Value Units
SCF Done: -1111.50179381 Eh
Zero-point correction 0.398606 Eh
Thermal correction to Energy 0.424125 Eh
Thermal correction to Enthalpy 0.425070 Eh
Thermal correction to Gibbs Free Energy 0.337918 Eh
Sum of electronic and zero-point Energies -1111.103188 Eh
Sum of electronic and thermal Energies -1111.077668 Eh
Sum of electronic and thermal Enthalpies -1111.076724 Eh
Sum of electronic and thermal Free Energies -1111.163876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1945 0.9059 1.0535 2.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6094 -137.4893 -133.0004 -7.3748 -5.2796 -8.6292

JOB |

Energies

Energy Value Units
SCF Done: -1111.50179381 Eh

Energy Value Units
HF -1111.5017938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1945 0.9059 1.0535 2.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6094 -137.4893 -133.0004 -7.3747 -5.2796 -8.6292

JOB |

Energies

Energy Value Units
SCF Done: -1111.50179381 Eh

Energy Value Units
HF -1111.5017938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1945 0.9059 1.0535 2.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6094 -137.4893 -133.0004 -7.3747 -5.2796 -8.6292

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1111.57720214 Eh

Energy Value Units
HF -1111.5772021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0696 0.9711 0.9978 2.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0325 -137.3409 -132.7754 -7.0605 -4.6596 -8.2603

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