GENERAL INFO

Title: triflumizole_E_CONF70_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431768
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: -1580.19282590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3325 3.5874 -1.2345 4.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6147 -141.3507 -138.7963 6.3369 -1.6329 -0.4617

JOB |

Energies

Energy Value Units
SCF Done: -1580.19282590 Eh
Zero-point correction 0.285457 Eh
Thermal correction to Energy 0.307023 Eh
Thermal correction to Enthalpy 0.307967 Eh
Thermal correction to Gibbs Free Energy 0.231253 Eh
Sum of electronic and zero-point Energies -1579.907368 Eh
Sum of electronic and thermal Energies -1579.885803 Eh
Sum of electronic and thermal Enthalpies -1579.884859 Eh
Sum of electronic and thermal Free Energies -1579.961573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3325 3.5874 -1.2345 4.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6147 -141.3507 -138.7963 6.3369 -1.6329 -0.4617

JOB |

Energies

Energy Value Units
SCF Done: -1580.19282590 Eh

Energy Value Units
HF -1580.1928259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3325 3.5874 -1.2345 4.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6146 -141.3506 -138.7963 6.3369 -1.6329 -0.4617

JOB |

Energies

Energy Value Units
SCF Done: -1580.19282590 Eh

Energy Value Units
HF -1580.1928259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3325 3.5874 -1.2345 4.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6146 -141.3506 -138.7963 6.3369 -1.6329 -0.4617

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1580.27512438 Eh

Energy Value Units
HF -1580.2751244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1587 3.4535 -1.1282 3.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7594 -140.6839 -138.2707 6.5977 -1.4483 -0.3732

Report data Creative Commons License
This HTML file Creative Commons License