GENERAL INFO

Title: 000122288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 2 O 7
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: -1107.57163895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2161 3.2993 0.4555 8.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2338 -137.6177 -117.5712 9.5860 0.8600 5.2768

JOB |

Energies

Energy Value Units
SCF Done: -1107.57150799 Eh
Zero-point correction 0.393921 Eh
Thermal correction to Energy 0.417847 Eh
Thermal correction to Enthalpy 0.418791 Eh
Thermal correction to Gibbs Free Energy 0.336836 Eh
Sum of electronic and zero-point Energies -1107.177587 Eh
Sum of electronic and thermal Energies -1107.153661 Eh
Sum of electronic and thermal Enthalpies -1107.152717 Eh
Sum of electronic and thermal Free Energies -1107.234672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9469 -1.9671 -3.4035 8.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4476 -115.6674 -137.7035 1.0402 8.1255 -0.1092

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