GENERAL INFO

Title: 000232916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO4
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: -667.484197100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2780 -0.5872 1.8052 3.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2385 -90.4080 -72.3340 -0.0037 -0.5849 -1.1407

JOB |

Energies

Energy Value Units
SCF Done: -667.484176643 Eh
Zero-point correction 0.209261 Eh
Thermal correction to Energy 0.223425 Eh
Thermal correction to Enthalpy 0.224369 Eh
Thermal correction to Gibbs Free Energy 0.165811 Eh
Sum of electronic and zero-point Energies -667.274915 Eh
Sum of electronic and thermal Energies -667.260752 Eh
Sum of electronic and thermal Enthalpies -667.259808 Eh
Sum of electronic and thermal Free Energies -667.318366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2041 -0.5811 1.9351 3.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8845 -90.4558 -72.4111 0.9465 -0.7107 1.1786

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