GENERAL INFO

Title: 000298543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO4
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: -668.648417965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4741 -1.8431 0.0506 2.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1818 -76.4335 -79.6237 -4.0650 -3.4578 3.4475

JOB |

Energies

Energy Value Units
SCF Done: -668.648399839 Eh
Zero-point correction 0.231999 Eh
Thermal correction to Energy 0.245347 Eh
Thermal correction to Enthalpy 0.246291 Eh
Thermal correction to Gibbs Free Energy 0.193051 Eh
Sum of electronic and zero-point Energies -668.416401 Eh
Sum of electronic and thermal Energies -668.403053 Eh
Sum of electronic and thermal Enthalpies -668.402109 Eh
Sum of electronic and thermal Free Energies -668.455349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0553 -2.0722 -0.4032 2.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4477 -76.6783 -77.9580 -3.8657 -3.2725 4.2896

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