GENERAL INFO

Title: 000228034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO7
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: -1047.52350195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9014 -1.7536 2.3079 4.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3081 -117.1068 -112.9406 -2.9163 23.7280 4.0053

JOB |

Energies

Energy Value Units
SCF Done: -1047.52348425 Eh
Zero-point correction 0.288584 Eh
Thermal correction to Energy 0.309325 Eh
Thermal correction to Enthalpy 0.310269 Eh
Thermal correction to Gibbs Free Energy 0.236689 Eh
Sum of electronic and zero-point Energies -1047.234900 Eh
Sum of electronic and thermal Energies -1047.214159 Eh
Sum of electronic and thermal Enthalpies -1047.213215 Eh
Sum of electronic and thermal Free Energies -1047.286795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8296 -2.9117 0.5792 4.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8794 -120.2701 -108.7455 -16.5531 15.5936 -1.2703

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