GENERAL INFO

Title: indanofan_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369456
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H17ClO3
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: -1458.56906265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8458 -0.1739 3.3922 3.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3979 -124.7248 -161.3906 12.0295 0.2655 -5.5682

JOB |

Energies

Energy Value Units
SCF Done: -1458.56906265 Eh
Zero-point correction 0.319971 Eh
Thermal correction to Energy 0.340726 Eh
Thermal correction to Enthalpy 0.341670 Eh
Thermal correction to Gibbs Free Energy 0.270197 Eh
Sum of electronic and zero-point Energies -1458.249092 Eh
Sum of electronic and thermal Energies -1458.228337 Eh
Sum of electronic and thermal Enthalpies -1458.227393 Eh
Sum of electronic and thermal Free Energies -1458.298866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8458 -0.1739 3.3922 3.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3979 -124.7248 -161.3906 12.0295 0.2655 -5.5682

JOB |

Energies

Energy Value Units
SCF Done: -1458.56906265 Eh

Energy Value Units
HF -1458.5690626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8458 -0.1739 3.3922 3.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3979 -124.7248 -161.3906 12.0295 0.2655 -5.5682

JOB |

Energies

Energy Value Units
SCF Done: -1458.56906265 Eh

Energy Value Units
HF -1458.5690626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8458 -0.1739 3.3922 3.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3979 -124.7248 -161.3906 12.0295 0.2655 -5.5682

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1458.64021445 Eh

Energy Value Units
HF -1458.6402145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8616 -0.1233 3.2880 3.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2676 -124.6711 -160.9127 11.7870 0.2717 -5.4305

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