GENERAL INFO

Title: indanofan_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369460
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

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Energies

Energy Value Units
SCF Done: -1458.57539120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5767 -0.2686 2.9643 3.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6498 -125.7700 -160.0682 10.8364 0.5003 -4.6027

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Energies

Energy Value Units
SCF Done: -1458.57539120 Eh
Zero-point correction 0.320080 Eh
Thermal correction to Energy 0.340841 Eh
Thermal correction to Enthalpy 0.341785 Eh
Thermal correction to Gibbs Free Energy 0.270113 Eh
Sum of electronic and zero-point Energies -1458.255311 Eh
Sum of electronic and thermal Energies -1458.234550 Eh
Sum of electronic and thermal Enthalpies -1458.233606 Eh
Sum of electronic and thermal Free Energies -1458.305278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5767 -0.2686 2.9643 3.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6498 -125.7700 -160.0682 10.8364 0.5003 -4.6027

JOB |

Energies

Energy Value Units
SCF Done: -1458.57539120 Eh

Energy Value Units
HF -1458.5753912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5767 -0.2686 2.9643 3.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6498 -125.7700 -160.0682 10.8364 0.5003 -4.6027

JOB |

Energies

Energy Value Units
SCF Done: -1458.57539120 Eh

Energy Value Units
HF -1458.5753912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5767 -0.2686 2.9643 3.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6498 -125.7700 -160.0682 10.8364 0.5003 -4.6027

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1458.64691256 Eh

Energy Value Units
HF -1458.6469126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5876 -0.2219 2.8636 3.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5253 -125.7475 -159.5922 10.5834 0.4892 -4.4649

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