GENERAL INFO

Title: triflumizole_E_CONF204_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431771
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: -1580.19195193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4941 4.3376 1.3986 4.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8552 -136.9998 -139.9552 -6.8534 -3.7097 5.0030

JOB |

Energies

Energy Value Units
SCF Done: -1580.19195193 Eh
Zero-point correction 0.285480 Eh
Thermal correction to Energy 0.307078 Eh
Thermal correction to Enthalpy 0.308022 Eh
Thermal correction to Gibbs Free Energy 0.230864 Eh
Sum of electronic and zero-point Energies -1579.906472 Eh
Sum of electronic and thermal Energies -1579.884874 Eh
Sum of electronic and thermal Enthalpies -1579.883930 Eh
Sum of electronic and thermal Free Energies -1579.961088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4941 4.3376 1.3986 4.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8552 -136.9998 -139.9552 -6.8534 -3.7097 5.0030

JOB |

Energies

Energy Value Units
SCF Done: -1580.19195193 Eh

Energy Value Units
HF -1580.1919519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4941 4.3376 1.3986 4.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8552 -136.9998 -139.9552 -6.8534 -3.7097 5.0030

JOB |

Energies

Energy Value Units
SCF Done: -1580.19195193 Eh

Energy Value Units
HF -1580.1919519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4941 4.3376 1.3986 4.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8552 -136.9998 -139.9552 -6.8534 -3.7097 5.0030

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1580.27430925 Eh

Energy Value Units
HF -1580.2743092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3630 4.1831 1.3359 4.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9807 -136.4410 -139.4567 -7.0089 -3.5464 4.7944

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