GENERAL INFO

Title: 000193723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -743.809098139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4295 -3.7744 3.7816 5.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8438 -78.9855 -93.4964 -6.1781 -13.2172 -4.0744

JOB |

Energies

Energy Value Units
SCF Done: -743.809143394 Eh
Zero-point correction 0.232796 Eh
Thermal correction to Energy 0.248915 Eh
Thermal correction to Enthalpy 0.249859 Eh
Thermal correction to Gibbs Free Energy 0.188824 Eh
Sum of electronic and zero-point Energies -743.576348 Eh
Sum of electronic and thermal Energies -743.560229 Eh
Sum of electronic and thermal Enthalpies -743.559285 Eh
Sum of electronic and thermal Free Energies -743.620320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0828 -4.8624 -1.6159 5.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5997 -90.8210 -84.1733 10.2362 -10.2333 7.6759

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