GENERAL INFO

Title: triflumizole_E_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431762
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1580.21011694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2456 5.6480 -0.9642 6.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2623 -143.4027 -137.7121 8.4942 -5.0112 -2.5297

JOB |

Energies

Energy Value Units
SCF Done: -1580.21011694 Eh
Zero-point correction 0.285820 Eh
Thermal correction to Energy 0.307208 Eh
Thermal correction to Enthalpy 0.308152 Eh
Thermal correction to Gibbs Free Energy 0.232711 Eh
Sum of electronic and zero-point Energies -1579.924297 Eh
Sum of electronic and thermal Energies -1579.902909 Eh
Sum of electronic and thermal Enthalpies -1579.901965 Eh
Sum of electronic and thermal Free Energies -1579.977406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2456 5.6480 -0.9642 6.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2623 -143.4027 -137.7121 8.4942 -5.0112 -2.5297

JOB |

Energies

Energy Value Units
SCF Done: -1580.21011694 Eh

Energy Value Units
HF -1580.2101169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2456 5.6480 -0.9642 6.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2623 -143.4027 -137.7121 8.4942 -5.0112 -2.5297

JOB |

Energies

Energy Value Units
SCF Done: -1580.21011694 Eh

Energy Value Units
HF -1580.2101169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2456 5.6480 -0.9642 6.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2623 -143.4027 -137.7121 8.4942 -5.0112 -2.5297

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1580.29056016 Eh

Energy Value Units
HF -1580.2905602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0178 5.4758 -0.8648 5.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6154 -142.8536 -137.0809 8.7680 -4.6190 -2.3567

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