GENERAL INFO

Title: 000089407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 O 3
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: -711.262736381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2555 -1.1045 -1.0014 1.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9177 -88.4392 -94.1808 -6.3238 0.9140 -3.2097

JOB |

Energies

Energy Value Units
SCF Done: -711.262707978 Eh
Zero-point correction 0.308765 Eh
Thermal correction to Energy 0.326778 Eh
Thermal correction to Enthalpy 0.327722 Eh
Thermal correction to Gibbs Free Energy 0.260189 Eh
Sum of electronic and zero-point Energies -710.953943 Eh
Sum of electronic and thermal Energies -710.935930 Eh
Sum of electronic and thermal Enthalpies -710.934986 Eh
Sum of electronic and thermal Free Energies -711.002519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2386 -1.4920 0.1948 1.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6678 -93.4912 -89.3857 4.6761 4.5846 3.6577

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