GENERAL INFO

Title: 000117490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 2 O 4
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: -841.748479422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6727 0.1133 0.1822 0.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4622 -94.5088 -107.0124 4.1525 -20.0221 8.6835

JOB |

Energies

Energy Value Units
SCF Done: -841.748496393 Eh
Zero-point correction 0.331343 Eh
Thermal correction to Energy 0.351958 Eh
Thermal correction to Enthalpy 0.352902 Eh
Thermal correction to Gibbs Free Energy 0.280002 Eh
Sum of electronic and zero-point Energies -841.417153 Eh
Sum of electronic and thermal Energies -841.396539 Eh
Sum of electronic and thermal Enthalpies -841.395594 Eh
Sum of electronic and thermal Free Energies -841.468494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6775 -0.0917 -0.1757 0.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5892 -93.5210 -107.8290 -2.9990 20.4933 7.2179

Report data Creative Commons License
This HTML file Creative Commons License