GENERAL INFO

Title: endothall_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375336
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H10O5
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: -687.265927044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4689 1.2495 1.6458 2.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0456 -76.0373 -86.2932 2.0878 7.7695 3.3199

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Energies

Energy Value Units
SCF Done: -687.265927044 Eh
Zero-point correction 0.181640 Eh
Thermal correction to Energy 0.192741 Eh
Thermal correction to Enthalpy 0.193685 Eh
Thermal correction to Gibbs Free Energy 0.142913 Eh
Sum of electronic and zero-point Energies -687.084287 Eh
Sum of electronic and thermal Energies -687.073186 Eh
Sum of electronic and thermal Enthalpies -687.072242 Eh
Sum of electronic and thermal Free Energies -687.123014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4689 1.2495 1.6458 2.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0456 -76.0373 -86.2932 2.0878 7.7695 3.3199

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Energies

Energy Value Units
SCF Done: -687.265927044 Eh

Energy Value Units
HF -687.265927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4689 1.2495 1.6458 2.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0456 -76.0373 -86.2932 2.0878 7.7695 3.3199

JOB |

Energies

Energy Value Units
SCF Done: -687.265927044 Eh

Energy Value Units
HF -687.265927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4689 1.2495 1.6458 2.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0456 -76.0373 -86.2932 2.0878 7.7695 3.3199

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -687.309542537 Eh

Energy Value Units
HF -687.3095425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4353 1.3431 1.5471 2.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2141 -75.8895 -85.6442 2.1913 7.9771 3.2615

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