GENERAL INFO

Title: 000298245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O10
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: -1374.70485007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5404 2.8268 -0.7462 4.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9470 -154.1252 -136.8757 -11.2419 -9.9706 4.6115

JOB |

Energies

Energy Value Units
SCF Done: -1374.70489853 Eh
Zero-point correction 0.391345 Eh
Thermal correction to Energy 0.421707 Eh
Thermal correction to Enthalpy 0.422652 Eh
Thermal correction to Gibbs Free Energy 0.320687 Eh
Sum of electronic and zero-point Energies -1374.313553 Eh
Sum of electronic and thermal Energies -1374.283191 Eh
Sum of electronic and thermal Enthalpies -1374.282247 Eh
Sum of electronic and thermal Free Energies -1374.384212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7916 4.2255 -0.0943 4.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7865 -149.2375 -148.9123 -4.0408 -17.7502 1.4918

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