GENERAL INFO

Title: 000281620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO5
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: -859.170612207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8591 -0.1756 -0.1302 0.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0783 -79.8601 -98.8962 5.1846 -1.8626 0.2363

JOB |

Energies

Energy Value Units
SCF Done: -859.170650760 Eh
Zero-point correction 0.272947 Eh
Thermal correction to Energy 0.292203 Eh
Thermal correction to Enthalpy 0.293148 Eh
Thermal correction to Gibbs Free Energy 0.223172 Eh
Sum of electronic and zero-point Energies -858.897704 Eh
Sum of electronic and thermal Energies -858.878447 Eh
Sum of electronic and thermal Enthalpies -858.877503 Eh
Sum of electronic and thermal Free Energies -858.947478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8802 0.0609 0.0809 0.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6607 -78.9885 -99.1189 -1.0271 2.5945 0.2735

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