GENERAL INFO

Title: TEOA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215551
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
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: -517.914749547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9577 -0.2372 -0.2678 3.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9470 -58.6717 -58.8643 0.5682 -0.2481 0.0924

JOB |

Energies

Energy Value Units
SCF Done: -517.914749547 Eh
Zero-point correction 0.223435 Eh
Thermal correction to Energy 0.236311 Eh
Thermal correction to Enthalpy 0.237255 Eh
Thermal correction to Gibbs Free Energy 0.183280 Eh
Sum of electronic and zero-point Energies -517.691315 Eh
Sum of electronic and thermal Energies -517.678438 Eh
Sum of electronic and thermal Enthalpies -517.677494 Eh
Sum of electronic and thermal Free Energies -517.731470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9577 -0.2372 -0.2678 3.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9470 -58.6717 -58.8643 0.5682 -0.2481 0.0924

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