GENERAL INFO

Title: 000065782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1183.45851352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4303 4.7629 3.0966 5.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4835 -138.5972 -145.2510 0.6717 1.5336 -0.9646

JOB |

Energies

Energy Value Units
SCF Done: -1183.45845615 Eh
Zero-point correction 0.387688 Eh
Thermal correction to Energy 0.414201 Eh
Thermal correction to Enthalpy 0.415145 Eh
Thermal correction to Gibbs Free Energy 0.327308 Eh
Sum of electronic and zero-point Energies -1183.070768 Eh
Sum of electronic and thermal Energies -1183.044255 Eh
Sum of electronic and thermal Enthalpies -1183.043311 Eh
Sum of electronic and thermal Free Energies -1183.131148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4166 2.1864 4.0006 5.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7694 -128.5186 -145.2992 -7.3997 2.7345 -3.6448

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