GENERAL INFO

Title: indanofan_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369459
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1458.57540420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6281 -0.4654 2.7872 3.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4966 -125.4711 -159.8109 10.6389 0.2837 -3.8344

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Energies

Energy Value Units
SCF Done: -1458.57540420 Eh
Zero-point correction 0.320066 Eh
Thermal correction to Energy 0.340843 Eh
Thermal correction to Enthalpy 0.341788 Eh
Thermal correction to Gibbs Free Energy 0.269567 Eh
Sum of electronic and zero-point Energies -1458.255338 Eh
Sum of electronic and thermal Energies -1458.234561 Eh
Sum of electronic and thermal Enthalpies -1458.233617 Eh
Sum of electronic and thermal Free Energies -1458.305837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6281 -0.4654 2.7872 3.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4966 -125.4711 -159.8109 10.6389 0.2837 -3.8344

JOB |

Energies

Energy Value Units
SCF Done: -1458.57540420 Eh

Energy Value Units
HF -1458.5754042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6281 -0.4654 2.7872 3.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4966 -125.4711 -159.8109 10.6389 0.2837 -3.8344

JOB |

Energies

Energy Value Units
SCF Done: -1458.57540420 Eh

Energy Value Units
HF -1458.5754042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6281 -0.4654 2.7872 3.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4966 -125.4711 -159.8109 10.6389 0.2837 -3.8344

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1458.64692669 Eh

Energy Value Units
HF -1458.6469267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6371 -0.4137 2.6886 3.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3710 -125.4574 -159.3340 10.3876 0.2695 -3.7180

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