GENERAL INFO

Title: ts3-0bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H10NO2
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: -363.166653135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3861 -1.5186 -0.4692 2.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
13.8545 -35.2773 -35.3288 0.5262 -2.1256 0.2683

JOB |

Energies

Energy Value Units
SCF Done: -363.166653135 Eh
Zero-point correction 0.137536 Eh
Thermal correction to Energy 0.149959 Eh
Thermal correction to Enthalpy 0.150903 Eh
Thermal correction to Gibbs Free Energy 0.097546 Eh
Sum of electronic and zero-point Energies -363.029117 Eh
Sum of electronic and thermal Energies -363.016695 Eh
Sum of electronic and thermal Enthalpies -363.015750 Eh
Sum of electronic and thermal Free Energies -363.069107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3861 -1.5186 -0.4692 2.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
13.8545 -35.2773 -35.3288 0.5262 -2.1256 0.2683

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