GENERAL INFO

Title: 000000899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 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: -818.953080591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1256 -2.0458 0.5156 2.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8348 -97.4759 -84.4112 -11.9886 -13.4809 9.9311

JOB |

Energies

Energy Value Units
SCF Done: -818.953136552 Eh
Zero-point correction 0.239563 Eh
Thermal correction to Energy 0.256040 Eh
Thermal correction to Enthalpy 0.256984 Eh
Thermal correction to Gibbs Free Energy 0.195614 Eh
Sum of electronic and zero-point Energies -818.713573 Eh
Sum of electronic and thermal Energies -818.697097 Eh
Sum of electronic and thermal Enthalpies -818.696152 Eh
Sum of electronic and thermal Free Energies -818.757523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0599 2.0055 -0.7559 2.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5215 -95.8469 -87.3860 13.8129 12.3896 10.7108

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