GENERAL INFO

Title: 000184034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1257.45925974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -4.6873 0.0029 4.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6553 -133.9326 -149.6276 -0.0066 -29.0722 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1257.45928909 Eh
Zero-point correction 0.382065 Eh
Thermal correction to Energy 0.409259 Eh
Thermal correction to Enthalpy 0.410203 Eh
Thermal correction to Gibbs Free Energy 0.323126 Eh
Sum of electronic and zero-point Energies -1257.077224 Eh
Sum of electronic and thermal Energies -1257.050030 Eh
Sum of electronic and thermal Enthalpies -1257.049086 Eh
Sum of electronic and thermal Free Energies -1257.136163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 4.6876 -0.0002 4.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0981 -137.6235 -145.1856 0.0013 27.5428 -0.0002

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