GENERAL INFO

Title: triflumizole_E_CONF41_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431770
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: -1580.19346585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2467 3.7570 -0.7917 4.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9449 -141.1337 -138.8817 6.2563 -2.0868 -0.3152

JOB |

Energies

Energy Value Units
SCF Done: -1580.19346585 Eh
Zero-point correction 0.285439 Eh
Thermal correction to Energy 0.307000 Eh
Thermal correction to Enthalpy 0.307945 Eh
Thermal correction to Gibbs Free Energy 0.231014 Eh
Sum of electronic and zero-point Energies -1579.908027 Eh
Sum of electronic and thermal Energies -1579.886466 Eh
Sum of electronic and thermal Enthalpies -1579.885521 Eh
Sum of electronic and thermal Free Energies -1579.962452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2467 3.7570 -0.7917 4.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9449 -141.1337 -138.8817 6.2563 -2.0868 -0.3152

JOB |

Energies

Energy Value Units
SCF Done: -1580.19346585 Eh

Energy Value Units
HF -1580.1934658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2467 3.7570 -0.7917 4.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9449 -141.1337 -138.8817 6.2563 -2.0868 -0.3152

JOB |

Energies

Energy Value Units
SCF Done: -1580.19346585 Eh

Energy Value Units
HF -1580.1934658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2467 3.7570 -0.7917 4.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9449 -141.1337 -138.8817 6.2563 -2.0868 -0.3152

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1580.27576166 Eh

Energy Value Units
HF -1580.2757617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0714 3.6035 -0.7024 3.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1276 -140.5295 -138.2696 6.5191 -1.8391 -0.2257

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