GENERAL INFO

Title: Tartar-emetic_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351629
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

JOB |

Energies

Energy Value Units
SCF Done: -607.639041628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7057 -0.3322 0.8717 1.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0697 -57.4795 -64.3832 11.7910 0.6548 -2.9325

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Energies

Energy Value Units
SCF Done: -607.639041628 Eh
Zero-point correction 0.114082 Eh
Thermal correction to Energy 0.124590 Eh
Thermal correction to Enthalpy 0.125534 Eh
Thermal correction to Gibbs Free Energy 0.077010 Eh
Sum of electronic and zero-point Energies -607.524960 Eh
Sum of electronic and thermal Energies -607.514452 Eh
Sum of electronic and thermal Enthalpies -607.513508 Eh
Sum of electronic and thermal Free Energies -607.562032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7057 -0.3322 0.8717 1.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0697 -57.4795 -64.3832 11.7910 0.6548 -2.9325

JOB |

Energies

Energy Value Units
SCF Done: -607.639041628 Eh

Energy Value Units
HF -607.6390416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7057 -0.3322 0.8717 1.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0697 -57.4795 -64.3832 11.7910 0.6548 -2.9325

JOB |

Energies

Energy Value Units
SCF Done: -607.639041628 Eh

Energy Value Units
HF -607.6390416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7057 -0.3322 0.8717 1.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0697 -57.4795 -64.3832 11.7910 0.6548 -2.9325

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -607.677666624 Eh

Energy Value Units
HF -607.6776666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6410 -0.3053 0.9488 1.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3650 -57.1058 -63.7548 11.9144 0.6836 -2.9401

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