GENERAL INFO

Title: 000095283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 N 2 O 6
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: -1109.71032160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0146 0.0142 3.1889 3.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2165 -156.2166 -109.2452 6.9620 -0.1971 0.2146

JOB |

Energies

Energy Value Units
SCF Done: -1109.71030828 Eh
Zero-point correction 0.421110 Eh
Thermal correction to Energy 0.448867 Eh
Thermal correction to Enthalpy 0.449812 Eh
Thermal correction to Gibbs Free Energy 0.356244 Eh
Sum of electronic and zero-point Energies -1109.289199 Eh
Sum of electronic and thermal Energies -1109.261441 Eh
Sum of electronic and thermal Enthalpies -1109.260497 Eh
Sum of electronic and thermal Free Energies -1109.354065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0116 -3.1888 3.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9794 -156.4534 -108.9777 -5.1887 -0.0197 -0.1251

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