GENERAL INFO

Title: 000115838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 2 O 5
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: -916.848399151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9648 -2.4442 0.7193 2.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7041 -112.7184 -109.8304 -3.3131 -6.4629 3.4858

JOB |

Energies

Energy Value Units
SCF Done: -916.848404552 Eh
Zero-point correction 0.332936 Eh
Thermal correction to Energy 0.354612 Eh
Thermal correction to Enthalpy 0.355557 Eh
Thermal correction to Gibbs Free Energy 0.279406 Eh
Sum of electronic and zero-point Energies -916.515468 Eh
Sum of electronic and thermal Energies -916.493792 Eh
Sum of electronic and thermal Enthalpies -916.492848 Eh
Sum of electronic and thermal Free Energies -916.568999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9703 2.4571 -0.6663 2.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6412 -112.5872 -109.7333 3.1636 6.4931 3.3950

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