GENERAL INFO

Title: triflumizole_E_CONF194_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431772
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H15ClF3N3O
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: -1580.19195196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4973 4.3369 1.3992 4.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8642 -136.9867 -139.9603 -6.8423 -3.7062 5.0009

JOB |

Energies

Energy Value Units
SCF Done: -1580.19195196 Eh
Zero-point correction 0.285480 Eh
Thermal correction to Energy 0.307077 Eh
Thermal correction to Enthalpy 0.308021 Eh
Thermal correction to Gibbs Free Energy 0.230870 Eh
Sum of electronic and zero-point Energies -1579.906472 Eh
Sum of electronic and thermal Energies -1579.884875 Eh
Sum of electronic and thermal Enthalpies -1579.883931 Eh
Sum of electronic and thermal Free Energies -1579.961082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4973 4.3369 1.3992 4.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8642 -136.9867 -139.9603 -6.8423 -3.7062 5.0009

JOB |

Energies

Energy Value Units
SCF Done: -1580.19195196 Eh

Energy Value Units
HF -1580.191952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4973 4.3369 1.3992 4.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8642 -136.9867 -139.9603 -6.8423 -3.7062 5.0009

JOB |

Energies

Energy Value Units
SCF Done: -1580.19195196 Eh

Energy Value Units
HF -1580.191952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4973 4.3369 1.3992 4.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8642 -136.9867 -139.9603 -6.8423 -3.7062 5.0009

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1580.27430905 Eh

Energy Value Units
HF -1580.274309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3661 4.1825 1.3364 4.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9896 -136.4281 -139.4616 -6.9978 -3.5430 4.7923

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