GENERAL INFO

Title: 000219632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO5
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: -743.804552674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8041 -1.7630 1.5340 2.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2912 -75.7728 -88.7246 -1.1111 -2.1238 3.2473

JOB |

Energies

Energy Value Units
SCF Done: -743.804570319 Eh
Zero-point correction 0.232740 Eh
Thermal correction to Energy 0.248801 Eh
Thermal correction to Enthalpy 0.249745 Eh
Thermal correction to Gibbs Free Energy 0.188927 Eh
Sum of electronic and zero-point Energies -743.571831 Eh
Sum of electronic and thermal Energies -743.555769 Eh
Sum of electronic and thermal Enthalpies -743.554825 Eh
Sum of electronic and thermal Free Energies -743.615644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7201 2.2562 -0.8142 2.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6368 -79.9303 -84.3783 -0.1381 2.8759 6.4984

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