GENERAL INFO

Title: Tartar-emetic_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351630
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C4H6O6
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: -607.640426383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.7547 -0.0003 3.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3777 -54.7412 -62.2365 -0.0006 -6.6907 -0.0001

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Energies

Energy Value Units
SCF Done: -607.640426383 Eh
Zero-point correction 0.114123 Eh
Thermal correction to Energy 0.124629 Eh
Thermal correction to Enthalpy 0.125573 Eh
Thermal correction to Gibbs Free Energy 0.077671 Eh
Sum of electronic and zero-point Energies -607.526303 Eh
Sum of electronic and thermal Energies -607.515798 Eh
Sum of electronic and thermal Enthalpies -607.514854 Eh
Sum of electronic and thermal Free Energies -607.562755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.7547 -0.0003 3.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3776 -54.7412 -62.2365 -0.0006 -6.6907 -0.0001

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Energies

Energy Value Units
SCF Done: -607.640426383 Eh

Energy Value Units
HF -607.6404264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.7547 -0.0003 3.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3777 -54.7412 -62.2365 -0.0006 -6.6907 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -607.640426383 Eh

Energy Value Units
HF -607.6404264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.7547 -0.0003 3.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3777 -54.7412 -62.2365 -0.0006 -6.6907 -0.0001

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -607.678995003 Eh

Energy Value Units
HF -607.678995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.8125 -0.0003 3.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7256 -54.3283 -61.5995 -0.0006 -6.7000 -0.0001

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