GENERAL INFO

Title: 000298292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO10
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: -1428.82134901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5027 -0.8779 -3.4080 4.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7096 -166.8944 -144.5025 -2.3637 -11.7098 6.5144

JOB |

Energies

Energy Value Units
SCF Done: -1428.82127869 Eh
Zero-point correction 0.383270 Eh
Thermal correction to Energy 0.414838 Eh
Thermal correction to Enthalpy 0.415782 Eh
Thermal correction to Gibbs Free Energy 0.317687 Eh
Sum of electronic and zero-point Energies -1428.438009 Eh
Sum of electronic and thermal Energies -1428.406441 Eh
Sum of electronic and thermal Enthalpies -1428.405497 Eh
Sum of electronic and thermal Free Energies -1428.503591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6801 2.6882 3.3113 4.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3592 -162.9700 -145.5330 -2.2676 -5.3094 13.0886

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