GENERAL INFO

Title: ts6-2bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H14NO3
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -478.931277339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7636 0.6695 -1.3371 1.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3544 -47.5334 -31.4117 -3.4168 -7.8783 1.2931

JOB |

Energies

Energy Value Units
SCF Done: -478.931277339 Eh
Zero-point correction 0.197249 Eh
Thermal correction to Energy 0.211896 Eh
Thermal correction to Enthalpy 0.212840 Eh
Thermal correction to Gibbs Free Energy 0.154360 Eh
Sum of electronic and zero-point Energies -478.734028 Eh
Sum of electronic and thermal Energies -478.719382 Eh
Sum of electronic and thermal Enthalpies -478.718438 Eh
Sum of electronic and thermal Free Energies -478.776917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7636 0.6695 -1.3371 1.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3543 -47.5334 -31.4117 -3.4168 -7.8783 1.2931

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