GENERAL INFO

Title: 000122155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 3 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: -1011.41432470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2149 0.0009 0.5572 1.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5348 -115.9318 -120.6699 -5.4593 -4.6571 0.3271

JOB |

Energies

Energy Value Units
SCF Done: -1011.41438540 Eh
Zero-point correction 0.379808 Eh
Thermal correction to Energy 0.402673 Eh
Thermal correction to Enthalpy 0.403617 Eh
Thermal correction to Gibbs Free Energy 0.328288 Eh
Sum of electronic and zero-point Energies -1011.034578 Eh
Sum of electronic and thermal Energies -1011.011712 Eh
Sum of electronic and thermal Enthalpies -1011.010768 Eh
Sum of electronic and thermal Free Energies -1011.086097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2475 0.0411 0.4774 1.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4439 -115.5093 -120.2670 -4.5652 3.6930 -0.7969

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