GENERAL INFO

Title: 000123986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 O 8
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: -1181.50408788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8917 -2.8158 -0.1374 2.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4515 -114.4201 -132.2053 23.6901 2.9553 12.8570

JOB |

Energies

Energy Value Units
SCF Done: -1181.50410573 Eh
Zero-point correction 0.376659 Eh
Thermal correction to Energy 0.401595 Eh
Thermal correction to Enthalpy 0.402539 Eh
Thermal correction to Gibbs Free Energy 0.320811 Eh
Sum of electronic and zero-point Energies -1181.127447 Eh
Sum of electronic and thermal Energies -1181.102511 Eh
Sum of electronic and thermal Enthalpies -1181.101567 Eh
Sum of electronic and thermal Free Energies -1181.183295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8364 -2.8346 0.0974 2.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2273 -114.5921 -133.1065 -24.4506 2.7329 -11.1486

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