GENERAL INFO

Title: 000244312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1011.65045404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9777 4.7970 -3.2978 6.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2188 -98.1246 -127.6258 -13.2839 4.8806 -0.8452

JOB |

Energies

Energy Value Units
SCF Done: -1011.65045966 Eh
Zero-point correction 0.309737 Eh
Thermal correction to Energy 0.332103 Eh
Thermal correction to Enthalpy 0.333047 Eh
Thermal correction to Gibbs Free Energy 0.255097 Eh
Sum of electronic and zero-point Energies -1011.340723 Eh
Sum of electronic and thermal Energies -1011.318357 Eh
Sum of electronic and thermal Enthalpies -1011.317413 Eh
Sum of electronic and thermal Free Energies -1011.395363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8896 -4.9084 3.2120 6.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7435 -124.9205 -129.0761 -2.0383 0.1107 5.9129

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