GENERAL INFO

Title: 000228029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO6
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: -858.218524345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5647 -3.5004 -0.4115 5.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7495 -96.8964 -99.6806 -3.2961 -10.7616 -7.0265

JOB |

Energies

Energy Value Units
SCF Done: -858.218550838 Eh
Zero-point correction 0.268445 Eh
Thermal correction to Energy 0.285633 Eh
Thermal correction to Enthalpy 0.286577 Eh
Thermal correction to Gibbs Free Energy 0.223083 Eh
Sum of electronic and zero-point Energies -857.950106 Eh
Sum of electronic and thermal Energies -857.932918 Eh
Sum of electronic and thermal Enthalpies -857.931974 Eh
Sum of electronic and thermal Free Energies -857.995467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2437 -3.6299 -1.4405 5.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8772 -102.0759 -93.4174 7.6910 -8.2085 5.0507

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