GENERAL INFO

Title: ts6-6bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H14NO4
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: -554.106144511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6567 -0.2789 -2.0207 3.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2097 -50.8694 -31.5971 -5.7447 -8.0006 1.5694

JOB |

Energies

Energy Value Units
SCF Done: -554.106144511 Eh
Zero-point correction 0.201737 Eh
Thermal correction to Energy 0.217466 Eh
Thermal correction to Enthalpy 0.218410 Eh
Thermal correction to Gibbs Free Energy 0.156700 Eh
Sum of electronic and zero-point Energies -553.904407 Eh
Sum of electronic and thermal Energies -553.888679 Eh
Sum of electronic and thermal Enthalpies -553.887734 Eh
Sum of electronic and thermal Free Energies -553.949445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6567 -0.2789 -2.0207 3.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2097 -50.8694 -31.5971 -5.7447 -8.0006 1.5694

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