GENERAL INFO

Title: 000227614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO5
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: -861.533984212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1552 -2.3447 -2.1769 4.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4376 -109.5372 -109.1500 11.8310 6.6634 7.4604

JOB |

Energies

Energy Value Units
SCF Done: -861.533937418 Eh
Zero-point correction 0.322634 Eh
Thermal correction to Energy 0.339682 Eh
Thermal correction to Enthalpy 0.340626 Eh
Thermal correction to Gibbs Free Energy 0.278655 Eh
Sum of electronic and zero-point Energies -861.211303 Eh
Sum of electronic and thermal Energies -861.194256 Eh
Sum of electronic and thermal Enthalpies -861.193311 Eh
Sum of electronic and thermal Free Energies -861.255282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0028 -2.4183 -2.3080 4.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9236 -110.2664 -109.8902 11.7715 6.0494 6.6109

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