GENERAL INFO

Title: ts2-2bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H14NO2
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: -403.745348221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6012 -0.5729 -0.9738 1.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.5252 -42.2054 -36.4891 -2.8568 -0.1993 -0.3059

JOB |

Energies

Energy Value Units
SCF Done: -403.745348221 Eh
Zero-point correction 0.190596 Eh
Thermal correction to Energy 0.204719 Eh
Thermal correction to Enthalpy 0.205663 Eh
Thermal correction to Gibbs Free Energy 0.148060 Eh
Sum of electronic and zero-point Energies -403.554752 Eh
Sum of electronic and thermal Energies -403.540629 Eh
Sum of electronic and thermal Enthalpies -403.539685 Eh
Sum of electronic and thermal Free Energies -403.597289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6012 -0.5729 -0.9738 1.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.5252 -42.2054 -36.4891 -2.8568 -0.1993 -0.3059

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