GENERAL INFO

Title: TEOA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312056
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc
Formula: C6H15NO3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -517.915110045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9775 -0.2386 -0.2692 3.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9425 -58.6571 -58.8511 0.5708 -0.2495 0.0926

JOB |

Energies

Energy Value Units
SCF Done: -517.915110045 Eh
Zero-point correction 0.223409 Eh
Thermal correction to Energy 0.236298 Eh
Thermal correction to Enthalpy 0.237242 Eh
Thermal correction to Gibbs Free Energy 0.183221 Eh
Sum of electronic and zero-point Energies -517.691701 Eh
Sum of electronic and thermal Energies -517.678812 Eh
Sum of electronic and thermal Enthalpies -517.677868 Eh
Sum of electronic and thermal Free Energies -517.731889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9775 -0.2386 -0.2692 3.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9425 -58.6571 -58.8511 0.5708 -0.2495 0.0926

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