GENERAL INFO

Title: 000251792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O5
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: -993.010323267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5595 -4.4814 2.8721 5.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8060 -108.8445 -136.5943 2.8745 -5.8909 -4.7548

JOB |

Energies

Energy Value Units
SCF Done: -993.010337536 Eh
Zero-point correction 0.347691 Eh
Thermal correction to Energy 0.369905 Eh
Thermal correction to Enthalpy 0.370849 Eh
Thermal correction to Gibbs Free Energy 0.293230 Eh
Sum of electronic and zero-point Energies -992.662646 Eh
Sum of electronic and thermal Energies -992.640433 Eh
Sum of electronic and thermal Enthalpies -992.639489 Eh
Sum of electronic and thermal Free Energies -992.717107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0213 5.1365 -2.1016 5.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2864 -108.6173 -135.3588 -1.9924 7.6474 -1.5220

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