GENERAL INFO

Title: ts6-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H14NO3
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: -516.996719762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6640 0.5954 -1.9723 2.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3533 -52.1514 -36.8685 -3.7929 -9.7090 2.5610

JOB |

Energies

Energy Value Units
SCF Done: -516.996719762 Eh
Zero-point correction 0.202134 Eh
Thermal correction to Energy 0.217461 Eh
Thermal correction to Enthalpy 0.218405 Eh
Thermal correction to Gibbs Free Energy 0.157988 Eh
Sum of electronic and zero-point Energies -516.794586 Eh
Sum of electronic and thermal Energies -516.779259 Eh
Sum of electronic and thermal Enthalpies -516.778315 Eh
Sum of electronic and thermal Free Energies -516.838732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6640 0.5954 -1.9723 2.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3533 -52.1514 -36.8685 -3.7929 -9.7090 2.5610

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