GENERAL INFO

Title: ts6-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C10H16NO4
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: -745.805404873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8461 -0.1069 3.0193 6.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1501 -76.6701 -54.4030 -2.4320 1.1164 -7.8010

JOB |

Energies

Energy Value Units
SCF Done: -745.805404873 Eh
Zero-point correction 0.256054 Eh
Thermal correction to Energy 0.274385 Eh
Thermal correction to Enthalpy 0.275329 Eh
Thermal correction to Gibbs Free Energy 0.207587 Eh
Sum of electronic and zero-point Energies -745.549351 Eh
Sum of electronic and thermal Energies -745.531020 Eh
Sum of electronic and thermal Enthalpies -745.530076 Eh
Sum of electronic and thermal Free Energies -745.597818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8461 -0.1069 3.0193 6.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1501 -76.6701 -54.4030 -2.4320 1.1164 -7.8010

Report data Creative Commons License
This HTML file Creative Commons License