GENERAL INFO

Title: ts2-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H14NO2
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: -441.809662193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4845 -0.3463 -1.6240 1.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.7113 -46.7042 -41.2954 -2.8809 3.2953 0.2813

JOB |

Energies

Energy Value Units
SCF Done: -441.809662193 Eh
Zero-point correction 0.195980 Eh
Thermal correction to Energy 0.210677 Eh
Thermal correction to Enthalpy 0.211621 Eh
Thermal correction to Gibbs Free Energy 0.152879 Eh
Sum of electronic and zero-point Energies -441.613682 Eh
Sum of electronic and thermal Energies -441.598985 Eh
Sum of electronic and thermal Enthalpies -441.598041 Eh
Sum of electronic and thermal Free Energies -441.656783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4845 -0.3463 -1.6240 1.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.7113 -46.7042 -41.2954 -2.8809 3.2953 0.2813

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