GENERAL INFO

Title: ts1-6bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H12NO3
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: -439.601972801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7410 -0.7508 -1.1524 1.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.8882 -41.4998 -26.7349 -3.6030 8.1429 -0.7914

JOB |

Energies

Energy Value Units
SCF Done: -439.601972801 Eh
Zero-point correction 0.166501 Eh
Thermal correction to Energy 0.180426 Eh
Thermal correction to Enthalpy 0.181370 Eh
Thermal correction to Gibbs Free Energy 0.124541 Eh
Sum of electronic and zero-point Energies -439.435472 Eh
Sum of electronic and thermal Energies -439.421547 Eh
Sum of electronic and thermal Enthalpies -439.420602 Eh
Sum of electronic and thermal Free Energies -439.477432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7410 -0.7508 -1.1524 1.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.8882 -41.4998 -26.7349 -3.6030 8.1429 -0.7914

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