GENERAL INFO

Title: tridiphane_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369218
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

JOB |

Energies

Energy Value Units
SCF Done: -2761.74200084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4878 -2.8571 3.9850 4.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8102 -134.3704 -121.4525 4.2065 -6.2167 -5.7030

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Energies

Energy Value Units
SCF Done: -2761.74200084 Eh
Zero-point correction 0.146694 Eh
Thermal correction to Energy 0.162393 Eh
Thermal correction to Enthalpy 0.163337 Eh
Thermal correction to Gibbs Free Energy 0.100728 Eh
Sum of electronic and zero-point Energies -2761.595307 Eh
Sum of electronic and thermal Energies -2761.579608 Eh
Sum of electronic and thermal Enthalpies -2761.578664 Eh
Sum of electronic and thermal Free Energies -2761.641273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4878 -2.8571 3.9850 4.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8102 -134.3704 -121.4525 4.2065 -6.2167 -5.7030

JOB |

Energies

Energy Value Units
SCF Done: -2761.74200084 Eh

Energy Value Units
HF -2761.7420008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4878 -2.8571 3.9850 4.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8102 -134.3704 -121.4525 4.2065 -6.2167 -5.7030

JOB |

Energies

Energy Value Units
SCF Done: -2761.74200084 Eh

Energy Value Units
HF -2761.7420008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4878 -2.8571 3.9850 4.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8102 -134.3704 -121.4525 4.2065 -6.2167 -5.7030

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2761.79818467 Eh

Energy Value Units
HF -2761.7981847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5612 -2.7311 3.8709 4.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2567 -133.8056 -121.0449 4.0055 -5.8677 -5.4479

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