GENERAL INFO

Title: 000292246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO5
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: -899.624565196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9214 2.7858 0.4519 2.9688

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4013 -96.7974 -117.6909 -0.2307 1.1869 7.7652

JOB |

Energies

Energy Value Units
SCF Done: -899.624548248 Eh
Zero-point correction 0.324643 Eh
Thermal correction to Energy 0.345382 Eh
Thermal correction to Enthalpy 0.346327 Eh
Thermal correction to Gibbs Free Energy 0.270477 Eh
Sum of electronic and zero-point Energies -899.299905 Eh
Sum of electronic and thermal Energies -899.279166 Eh
Sum of electronic and thermal Enthalpies -899.278222 Eh
Sum of electronic and thermal Free Energies -899.354072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2426 2.6279 -0.6035 2.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1143 -98.2647 -116.3878 2.0313 1.0231 -8.9240

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