GENERAL INFO

Title: triaziflam_CONF166_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372008
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: -1111.50251282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1013 -0.7761 -1.7825 1.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1103 -138.3907 -134.4126 -1.9722 -6.8745 0.5314

JOB |

Energies

Energy Value Units
SCF Done: -1111.50251282 Eh
Zero-point correction 0.398723 Eh
Thermal correction to Energy 0.424176 Eh
Thermal correction to Enthalpy 0.425120 Eh
Thermal correction to Gibbs Free Energy 0.336878 Eh
Sum of electronic and zero-point Energies -1111.103790 Eh
Sum of electronic and thermal Energies -1111.078337 Eh
Sum of electronic and thermal Enthalpies -1111.077393 Eh
Sum of electronic and thermal Free Energies -1111.165635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1013 -0.7761 -1.7825 1.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1103 -138.3907 -134.4126 -1.9722 -6.8745 0.5314

JOB |

Energies

Energy Value Units
SCF Done: -1111.50251282 Eh

Energy Value Units
HF -1111.5025128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1014 -0.7762 -1.7825 1.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1104 -138.3907 -134.4126 -1.9722 -6.8745 0.5314

JOB |

Energies

Energy Value Units
SCF Done: -1111.50251282 Eh

Energy Value Units
HF -1111.5025128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1014 -0.7762 -1.7825 1.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1104 -138.3907 -134.4126 -1.9722 -6.8745 0.5314

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1111.57777425 Eh

Energy Value Units
HF -1111.5777743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0806 -0.8510 -1.6924 1.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3612 -138.2061 -134.1169 -1.9463 -6.8839 0.5820

Report data Creative Commons License
This HTML file Creative Commons License