GENERAL INFO

Title: 000223321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO6
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: -1012.83646134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2275 -2.3682 4.6843 5.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9866 -107.9115 -123.8332 -2.7646 -4.8358 1.4962

JOB |

Energies

Energy Value Units
SCF Done: -1012.83644109 Eh
Zero-point correction 0.331803 Eh
Thermal correction to Energy 0.355527 Eh
Thermal correction to Enthalpy 0.356471 Eh
Thermal correction to Gibbs Free Energy 0.271964 Eh
Sum of electronic and zero-point Energies -1012.504638 Eh
Sum of electronic and thermal Energies -1012.480914 Eh
Sum of electronic and thermal Enthalpies -1012.479970 Eh
Sum of electronic and thermal Free Energies -1012.564477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2997 -0.9878 -4.9932 5.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8443 -106.3135 -125.6661 3.2835 -0.3629 2.5081

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