GENERAL INFO

Title: 000198273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 1 O 10
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: -1276.49802823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5522 -5.5766 0.8751 6.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0582 -149.0220 -134.0973 -7.1291 0.5865 -3.3405

JOB |

Energies

Energy Value Units
SCF Done: -1276.49792665 Eh
Zero-point correction 0.369957 Eh
Thermal correction to Energy 0.394644 Eh
Thermal correction to Enthalpy 0.395589 Eh
Thermal correction to Gibbs Free Energy 0.315078 Eh
Sum of electronic and zero-point Energies -1276.127970 Eh
Sum of electronic and thermal Energies -1276.103282 Eh
Sum of electronic and thermal Enthalpies -1276.102338 Eh
Sum of electronic and thermal Free Energies -1276.182848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6179 4.6224 1.3393 6.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2590 -145.5422 -133.8093 -7.5696 -0.8098 2.5002

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