GENERAL INFO

Title: 000257057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2O4
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: -841.754850358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0416 2.5389 0.0043 2.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5447 -84.2997 -109.4129 -0.1940 1.7708 0.0230

JOB |

Energies

Energy Value Units
SCF Done: -841.754869626 Eh
Zero-point correction 0.330178 Eh
Thermal correction to Energy 0.351129 Eh
Thermal correction to Enthalpy 0.352073 Eh
Thermal correction to Gibbs Free Energy 0.279144 Eh
Sum of electronic and zero-point Energies -841.424692 Eh
Sum of electronic and thermal Energies -841.403741 Eh
Sum of electronic and thermal Enthalpies -841.402797 Eh
Sum of electronic and thermal Free Energies -841.475726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5394 -0.0150 -0.0057 2.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3130 -98.4874 -109.4728 -0.0362 -0.0159 -1.5752

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