GENERAL INFO

Title: fenarimol_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432376
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H12Cl2N2O
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: -1760.46799196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2144 -5.7264 -2.5222 6.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3804 -136.5714 -141.3300 -17.2506 2.4006 0.3238

JOB |

Energies

Energy Value Units
SCF Done: -1760.46799196 Eh
Zero-point correction 0.251637 Eh
Thermal correction to Energy 0.269667 Eh
Thermal correction to Enthalpy 0.270611 Eh
Thermal correction to Gibbs Free Energy 0.204340 Eh
Sum of electronic and zero-point Energies -1760.216355 Eh
Sum of electronic and thermal Energies -1760.198325 Eh
Sum of electronic and thermal Enthalpies -1760.197381 Eh
Sum of electronic and thermal Free Energies -1760.263652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2144 -5.7264 -2.5222 6.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3804 -136.5714 -141.3300 -17.2506 2.4006 0.3238

JOB |

Energies

Energy Value Units
SCF Done: -1760.46799196 Eh

Energy Value Units
HF -1760.467992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2144 -5.7264 -2.5222 6.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3803 -136.5714 -141.3300 -17.2506 2.4006 0.3238

JOB |

Energies

Energy Value Units
SCF Done: -1760.46799196 Eh

Energy Value Units
HF -1760.467992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2144 -5.7264 -2.5222 6.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3803 -136.5714 -141.3300 -17.2506 2.4006 0.3238

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1760.53495574 Eh

Energy Value Units
HF -1760.5349557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2836 -5.5969 -2.5435 6.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0834 -136.3910 -140.8118 -16.8343 2.2962 0.3070

Report data Creative Commons License
This HTML file Creative Commons License