GENERAL INFO

Title: 000228935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO4
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: -786.435491552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3430 0.8492 1.2368 2.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7463 -96.2953 -103.0505 10.6739 3.3533 0.5784

JOB |

Energies

Energy Value Units
SCF Done: -786.435413930 Eh
Zero-point correction 0.315081 Eh
Thermal correction to Energy 0.332813 Eh
Thermal correction to Enthalpy 0.333757 Eh
Thermal correction to Gibbs Free Energy 0.268563 Eh
Sum of electronic and zero-point Energies -786.120333 Eh
Sum of electronic and thermal Energies -786.102601 Eh
Sum of electronic and thermal Enthalpies -786.101657 Eh
Sum of electronic and thermal Free Energies -786.166851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3220 -0.9524 -1.2025 2.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6435 -97.2818 -102.9388 -10.1355 -3.0554 -0.1992

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