GENERAL INFO

Title: 000087901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -817.763994988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1567 -3.6028 -2.5168 4.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2804 -91.1992 -88.0304 13.5249 -14.2626 -3.2676

JOB |

Energies

Energy Value Units
SCF Done: -817.764007579 Eh
Zero-point correction 0.215717 Eh
Thermal correction to Energy 0.232115 Eh
Thermal correction to Enthalpy 0.233059 Eh
Thermal correction to Gibbs Free Energy 0.170251 Eh
Sum of electronic and zero-point Energies -817.548291 Eh
Sum of electronic and thermal Energies -817.531893 Eh
Sum of electronic and thermal Enthalpies -817.530949 Eh
Sum of electronic and thermal Free Energies -817.593757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3683 3.8347 -2.0177 4.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9494 -93.9114 -88.4573 10.8984 16.6856 1.4501

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