GENERAL INFO

Title: tridiphane_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369219
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H7Cl5O
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: -2761.74238439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3841 0.7631 1.4640 2.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1450 -129.3400 -133.9750 -0.9496 7.1346 6.6328

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Energies

Energy Value Units
SCF Done: -2761.74238439 Eh
Zero-point correction 0.146970 Eh
Thermal correction to Energy 0.162614 Eh
Thermal correction to Enthalpy 0.163558 Eh
Thermal correction to Gibbs Free Energy 0.101578 Eh
Sum of electronic and zero-point Energies -2761.595414 Eh
Sum of electronic and thermal Energies -2761.579771 Eh
Sum of electronic and thermal Enthalpies -2761.578826 Eh
Sum of electronic and thermal Free Energies -2761.640807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3841 0.7631 1.4640 2.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1450 -129.3400 -133.9750 -0.9496 7.1346 6.6328

JOB |

Energies

Energy Value Units
SCF Done: -2761.74238439 Eh

Energy Value Units
HF -2761.7423844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3841 0.7631 1.4640 2.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1450 -129.3400 -133.9750 -0.9496 7.1346 6.6328

JOB |

Energies

Energy Value Units
SCF Done: -2761.74238439 Eh

Energy Value Units
HF -2761.7423844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3841 0.7631 1.4640 2.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1450 -129.3400 -133.9750 -0.9496 7.1346 6.6328

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2761.79848437 Eh

Energy Value Units
HF -2761.7984844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4144 0.7328 1.4337 2.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6484 -128.9477 -133.1141 -0.8676 6.7045 6.3341

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