GENERAL INFO

Title: 000226041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO6
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: -817.720344961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7181 3.1402 -2.5122 4.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3420 -90.7146 -97.8269 3.2044 9.2861 7.9949

JOB |

Energies

Energy Value Units
SCF Done: -817.720407867 Eh
Zero-point correction 0.214046 Eh
Thermal correction to Energy 0.230892 Eh
Thermal correction to Enthalpy 0.231836 Eh
Thermal correction to Gibbs Free Energy 0.163921 Eh
Sum of electronic and zero-point Energies -817.506361 Eh
Sum of electronic and thermal Energies -817.489516 Eh
Sum of electronic and thermal Enthalpies -817.488572 Eh
Sum of electronic and thermal Free Energies -817.556487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8882 -3.0536 2.4970 4.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4593 -90.5011 -98.0804 -3.5206 -8.7688 8.4534

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