GENERAL INFO

Title: 000226305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO3
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: -711.314514860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0985 -1.5600 -2.1519 2.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3329 -85.9800 -97.3493 -2.5768 -1.7426 -8.6905

JOB |

Energies

Energy Value Units
SCF Done: -711.314492951 Eh
Zero-point correction 0.308785 Eh
Thermal correction to Energy 0.327701 Eh
Thermal correction to Enthalpy 0.328645 Eh
Thermal correction to Gibbs Free Energy 0.258009 Eh
Sum of electronic and zero-point Energies -711.005708 Eh
Sum of electronic and thermal Energies -710.986792 Eh
Sum of electronic and thermal Enthalpies -710.985848 Eh
Sum of electronic and thermal Free Energies -711.056484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0635 -1.5790 -2.1393 2.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8981 -86.4922 -97.4477 -3.0612 -1.5178 -9.0416

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