GENERAL INFO

Title: ts2-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H12NO2
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: -402.488292228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1693 1.8941 -0.4254 1.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6405 -24.4251 -42.7981 3.6272 -0.6746 0.0499

JOB |

Energies

Energy Value Units
SCF Done: -402.488292228 Eh
Zero-point correction 0.170287 Eh
Thermal correction to Energy 0.182119 Eh
Thermal correction to Enthalpy 0.183063 Eh
Thermal correction to Gibbs Free Energy 0.132699 Eh
Sum of electronic and zero-point Energies -402.318005 Eh
Sum of electronic and thermal Energies -402.306173 Eh
Sum of electronic and thermal Enthalpies -402.305229 Eh
Sum of electronic and thermal Free Energies -402.355593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1693 1.8941 -0.4254 1.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6405 -24.4251 -42.7981 3.6272 -0.6746 0.0499

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