GENERAL INFO

Title: 000182650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 5
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: -765.862894920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8911 -2.9692 0.9039 4.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1073 -88.3229 -86.7105 -5.2643 5.0527 5.8001

JOB |

Energies

Energy Value Units
SCF Done: -765.862953756 Eh
Zero-point correction 0.251024 Eh
Thermal correction to Energy 0.267149 Eh
Thermal correction to Enthalpy 0.268093 Eh
Thermal correction to Gibbs Free Energy 0.207526 Eh
Sum of electronic and zero-point Energies -765.611930 Eh
Sum of electronic and thermal Energies -765.595805 Eh
Sum of electronic and thermal Enthalpies -765.594861 Eh
Sum of electronic and thermal Free Energies -765.655427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2294 2.8654 2.1939 4.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6951 -95.3262 -83.3858 5.6189 1.6497 -4.4260

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