GENERAL INFO

Title: 000117584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -1068.16909440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0667 -3.5249 -0.8477 8.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5400 -118.3476 -128.5093 -12.0166 -20.0874 2.9461

JOB |

Energies

Energy Value Units
SCF Done: -1068.16898591 Eh
Zero-point correction 0.347775 Eh
Thermal correction to Energy 0.371526 Eh
Thermal correction to Enthalpy 0.372470 Eh
Thermal correction to Gibbs Free Energy 0.293381 Eh
Sum of electronic and zero-point Energies -1067.821211 Eh
Sum of electronic and thermal Energies -1067.797460 Eh
Sum of electronic and thermal Enthalpies -1067.796516 Eh
Sum of electronic and thermal Free Energies -1067.875605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5439 6.8709 -0.5184 8.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3584 -127.7443 -127.3733 14.2977 -2.1355 19.6415

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