GENERAL INFO

Title: fenarimol_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432377
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: -1760.46799187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2157 -5.7256 -2.5225 6.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3799 -136.5661 -141.3378 -17.2494 2.3932 0.3271

JOB |

Energies

Energy Value Units
SCF Done: -1760.46799187 Eh
Zero-point correction 0.251639 Eh
Thermal correction to Energy 0.269668 Eh
Thermal correction to Enthalpy 0.270612 Eh
Thermal correction to Gibbs Free Energy 0.204347 Eh
Sum of electronic and zero-point Energies -1760.216353 Eh
Sum of electronic and thermal Energies -1760.198324 Eh
Sum of electronic and thermal Enthalpies -1760.197379 Eh
Sum of electronic and thermal Free Energies -1760.263645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2157 -5.7256 -2.5225 6.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3799 -136.5661 -141.3378 -17.2494 2.3932 0.3271

JOB |

Energies

Energy Value Units
SCF Done: -1760.46799187 Eh

Energy Value Units
HF -1760.4679919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2157 -5.7256 -2.5225 6.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3799 -136.5661 -141.3378 -17.2494 2.3932 0.3271

JOB |

Energies

Energy Value Units
SCF Done: -1760.46799187 Eh

Energy Value Units
HF -1760.4679919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2157 -5.7256 -2.5225 6.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3799 -136.5661 -141.3378 -17.2494 2.3932 0.3271

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1760.53495655 Eh

Energy Value Units
HF -1760.5349565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2849 -5.5961 -2.5438 6.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0830 -136.3859 -140.8193 -16.8331 2.2890 0.3102

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