GENERAL INFO

Title: 000125257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1221.67419049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8503 3.3481 3.6095 8.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7781 -133.0936 -147.2191 3.4462 -7.3867 3.0777

JOB |

Energies

Energy Value Units
SCF Done: -1221.67420933 Eh
Zero-point correction 0.411669 Eh
Thermal correction to Energy 0.436862 Eh
Thermal correction to Enthalpy 0.437806 Eh
Thermal correction to Gibbs Free Energy 0.357913 Eh
Sum of electronic and zero-point Energies -1221.262541 Eh
Sum of electronic and thermal Energies -1221.237347 Eh
Sum of electronic and thermal Enthalpies -1221.236403 Eh
Sum of electronic and thermal Free Energies -1221.316296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1371 2.8490 3.4809 8.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3447 -133.8894 -147.3892 2.8625 -7.8551 3.2022

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