GENERAL INFO

Title: 000213114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125005
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: -786.387847216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2905 -8.6134 -0.2655 10.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7944 -90.9633 -100.0133 26.9443 -4.9320 -2.0272

JOB |

Energies

Energy Value Units
SCF Done: -786.387814884 Eh
Zero-point correction 0.315088 Eh
Thermal correction to Energy 0.332649 Eh
Thermal correction to Enthalpy 0.333593 Eh
Thermal correction to Gibbs Free Energy 0.269770 Eh
Sum of electronic and zero-point Energies -786.072727 Eh
Sum of electronic and thermal Energies -786.055166 Eh
Sum of electronic and thermal Enthalpies -786.054221 Eh
Sum of electronic and thermal Free Energies -786.118044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6013 8.1748 -1.8522 10.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1886 -92.9635 -101.0333 27.4540 -1.2599 0.6395

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