GENERAL INFO

Title: 000090665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62704
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: -817.788644130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5269 -0.5368 1.1259 3.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4706 -105.5589 -83.7797 -4.1300 -0.3037 0.0621

JOB |

Energies

Energy Value Units
SCF Done: -817.788636541 Eh
Zero-point correction 0.218520 Eh
Thermal correction to Energy 0.233348 Eh
Thermal correction to Enthalpy 0.234292 Eh
Thermal correction to Gibbs Free Energy 0.176073 Eh
Sum of electronic and zero-point Energies -817.570117 Eh
Sum of electronic and thermal Energies -817.555288 Eh
Sum of electronic and thermal Enthalpies -817.554344 Eh
Sum of electronic and thermal Free Energies -817.612563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5761 0.7654 0.7876 3.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7889 -104.9016 -84.3266 -4.9043 0.8876 2.3133

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