GENERAL INFO

Title: 000188843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 5
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: -742.565148791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9139 -0.4699 -0.9662 1.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4917 -81.6528 -82.2503 -0.5934 -2.2762 -0.8832

JOB |

Energies

Energy Value Units
SCF Done: -742.565135518 Eh
Zero-point correction 0.207756 Eh
Thermal correction to Energy 0.224607 Eh
Thermal correction to Enthalpy 0.225551 Eh
Thermal correction to Gibbs Free Energy 0.159564 Eh
Sum of electronic and zero-point Energies -742.357379 Eh
Sum of electronic and thermal Energies -742.340528 Eh
Sum of electronic and thermal Enthalpies -742.339584 Eh
Sum of electronic and thermal Free Energies -742.405571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9535 -0.8220 -0.6365 1.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2732 -82.0055 -81.9533 1.3315 0.2558 -0.9355

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