GENERAL INFO

Title: fenarimol_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432380
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: -1760.46838562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5469 -4.3117 -2.0464 5.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1901 -146.0555 -137.9890 12.2862 13.2167 6.6052

JOB |

Energies

Energy Value Units
SCF Done: -1760.46838562 Eh
Zero-point correction 0.251493 Eh
Thermal correction to Energy 0.269563 Eh
Thermal correction to Enthalpy 0.270507 Eh
Thermal correction to Gibbs Free Energy 0.203972 Eh
Sum of electronic and zero-point Energies -1760.216892 Eh
Sum of electronic and thermal Energies -1760.198823 Eh
Sum of electronic and thermal Enthalpies -1760.197879 Eh
Sum of electronic and thermal Free Energies -1760.264414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5469 -4.3117 -2.0464 5.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1901 -146.0555 -137.9890 12.2862 13.2167 6.6052

JOB |

Energies

Energy Value Units
SCF Done: -1760.46838562 Eh

Energy Value Units
HF -1760.4683856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5469 -4.3117 -2.0464 5.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1901 -146.0555 -137.9890 12.2862 13.2167 6.6052

JOB |

Energies

Energy Value Units
SCF Done: -1760.46838562 Eh

Energy Value Units
HF -1760.4683856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5469 -4.3117 -2.0464 5.0171

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1901 -146.0555 -137.9890 12.2862 13.2167 6.6052

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1760.53553753 Eh

Energy Value Units
HF -1760.5355375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5966 -4.2370 -1.9626 4.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9026 -145.5286 -137.6170 12.0458 12.8044 6.4981

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