GENERAL INFO

Title: 000213172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O8
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: -1218.46847712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9266 -3.3782 0.0922 3.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0155 -138.1901 -127.2315 -5.8601 5.7535 -2.6607

JOB |

Energies

Energy Value Units
SCF Done: -1218.46845145 Eh
Zero-point correction 0.358804 Eh
Thermal correction to Energy 0.384562 Eh
Thermal correction to Enthalpy 0.385507 Eh
Thermal correction to Gibbs Free Energy 0.301912 Eh
Sum of electronic and zero-point Energies -1218.109648 Eh
Sum of electronic and thermal Energies -1218.083889 Eh
Sum of electronic and thermal Enthalpies -1218.082945 Eh
Sum of electronic and thermal Free Energies -1218.166540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8172 -0.7151 0.2295 3.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1488 -122.3892 -133.1910 3.4813 0.1815 2.7251

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