GENERAL INFO

Title: ts2-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C10H16NO3
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: -670.622644983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2225 -0.3177 0.0634 5.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7726 -78.1077 -41.2804 -2.3237 0.0972 -3.3524

JOB |

Energies

Energy Value Units
SCF Done: -670.622644983 Eh
Zero-point correction 0.249722 Eh
Thermal correction to Energy 0.267521 Eh
Thermal correction to Enthalpy 0.268465 Eh
Thermal correction to Gibbs Free Energy 0.202928 Eh
Sum of electronic and zero-point Energies -670.372923 Eh
Sum of electronic and thermal Energies -670.355124 Eh
Sum of electronic and thermal Enthalpies -670.354180 Eh
Sum of electronic and thermal Free Energies -670.419717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2225 -0.3177 0.0634 5.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.7726 -78.1077 -41.2804 -2.3237 0.0972 -3.3524

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