GENERAL INFO

Title: fenarimol_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432378
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: -1760.46714740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3158 -5.6004 2.3805 6.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9547 -136.0993 -140.0451 14.4381 -0.7283 -8.4806

JOB |

Energies

Energy Value Units
SCF Done: -1760.46714740 Eh
Zero-point correction 0.251672 Eh
Thermal correction to Energy 0.269701 Eh
Thermal correction to Enthalpy 0.270645 Eh
Thermal correction to Gibbs Free Energy 0.204319 Eh
Sum of electronic and zero-point Energies -1760.215475 Eh
Sum of electronic and thermal Energies -1760.197447 Eh
Sum of electronic and thermal Enthalpies -1760.196503 Eh
Sum of electronic and thermal Free Energies -1760.262829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3158 -5.6004 2.3805 6.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9547 -136.0993 -140.0451 14.4381 -0.7283 -8.4806

JOB |

Energies

Energy Value Units
SCF Done: -1760.46714740 Eh

Energy Value Units
HF -1760.4671474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3158 -5.6004 2.3805 6.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9547 -136.0993 -140.0451 14.4381 -0.7283 -8.4806

JOB |

Energies

Energy Value Units
SCF Done: -1760.46714740 Eh

Energy Value Units
HF -1760.4671474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3158 -5.6004 2.3805 6.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9547 -136.0993 -140.0451 14.4381 -0.7283 -8.4806

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1760.53407401 Eh

Energy Value Units
HF -1760.534074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3830 -5.4810 2.4029 5.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5706 -135.8983 -139.6118 14.1034 -0.6601 -8.1880

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