GENERAL INFO

Title: ts1-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C9H14NO3
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: -631.309083546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8377 -0.6094 -1.2969 5.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5358 -72.4953 -33.2887 -5.1942 -2.5617 0.1787

JOB |

Energies

Energy Value Units
SCF Done: -631.309083546 Eh
Zero-point correction 0.220179 Eh
Thermal correction to Energy 0.237170 Eh
Thermal correction to Enthalpy 0.238114 Eh
Thermal correction to Gibbs Free Energy 0.173747 Eh
Sum of electronic and zero-point Energies -631.088905 Eh
Sum of electronic and thermal Energies -631.071914 Eh
Sum of electronic and thermal Enthalpies -631.070970 Eh
Sum of electronic and thermal Free Energies -631.135337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8377 -0.6094 -1.2969 5.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5358 -72.4953 -33.2887 -5.1942 -2.5617 0.1787

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