GENERAL INFO

Title: 000128407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1029.98562077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1886 -0.2529 2.8354 5.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3747 -116.0797 -125.1197 1.3078 7.3618 2.7071

JOB |

Energies

Energy Value Units
SCF Done: -1029.98553452 Eh
Zero-point correction 0.340504 Eh
Thermal correction to Energy 0.363754 Eh
Thermal correction to Enthalpy 0.364698 Eh
Thermal correction to Gibbs Free Energy 0.286347 Eh
Sum of electronic and zero-point Energies -1029.645031 Eh
Sum of electronic and thermal Energies -1029.621780 Eh
Sum of electronic and thermal Enthalpies -1029.620836 Eh
Sum of electronic and thermal Free Energies -1029.699188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2858 -1.2988 -2.3646 5.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5094 -115.8705 -127.6501 1.2544 4.2584 1.0626

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