GENERAL INFO

Title: 000242369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO4
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: -825.581701541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5392 4.2068 0.2259 5.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3668 -108.2667 -108.3207 -3.5634 -1.0014 -1.0925

JOB |

Energies

Energy Value Units
SCF Done: -825.581678560 Eh
Zero-point correction 0.341011 Eh
Thermal correction to Energy 0.360715 Eh
Thermal correction to Enthalpy 0.361659 Eh
Thermal correction to Gibbs Free Energy 0.291872 Eh
Sum of electronic and zero-point Energies -825.240667 Eh
Sum of electronic and thermal Energies -825.220964 Eh
Sum of electronic and thermal Enthalpies -825.220019 Eh
Sum of electronic and thermal Free Energies -825.289806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5563 4.1859 -0.3265 5.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1359 -108.1716 -108.4278 3.5884 -0.8615 1.2018

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