GENERAL INFO

Title: ts2-6bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337946
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: -478.918630871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1746 -0.7583 -0.3944 1.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2089 -46.3651 -35.7753 -3.9610 2.7415 1.6580

JOB |

Energies

Energy Value Units
SCF Done: -478.918630871 Eh
Zero-point correction 0.194951 Eh
Thermal correction to Energy 0.210313 Eh
Thermal correction to Enthalpy 0.211257 Eh
Thermal correction to Gibbs Free Energy 0.150375 Eh
Sum of electronic and zero-point Energies -478.723680 Eh
Sum of electronic and thermal Energies -478.708318 Eh
Sum of electronic and thermal Enthalpies -478.707374 Eh
Sum of electronic and thermal Free Energies -478.768256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1746 -0.7583 -0.3944 1.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2089 -46.3651 -35.7753 -3.9610 2.7415 1.6580

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