GENERAL INFO

Title: ts0-1bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C2H8NO2
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: -285.798225787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4738 -1.1152 0.0665 2.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
8.6933 -24.6932 -23.2242 1.6733 -1.9738 -0.3571

JOB |

Energies

Energy Value Units
SCF Done: -285.798225787 Eh
Zero-point correction 0.102688 Eh
Thermal correction to Energy 0.112323 Eh
Thermal correction to Enthalpy 0.113267 Eh
Thermal correction to Gibbs Free Energy 0.067853 Eh
Sum of electronic and zero-point Energies -285.695537 Eh
Sum of electronic and thermal Energies -285.685903 Eh
Sum of electronic and thermal Enthalpies -285.684959 Eh
Sum of electronic and thermal Free Energies -285.730373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4738 -1.1152 0.0665 2.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
8.6933 -24.6932 -23.2242 1.6733 -1.9738 -0.3571

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