GENERAL INFO

Title: 000080471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 6
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: -840.999709252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0939 0.1160 -3.6233 3.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3784 -78.2770 -102.0471 0.0050 0.4463 0.6754

JOB |

Energies

Energy Value Units
SCF Done: -840.999705184 Eh
Zero-point correction 0.252948 Eh
Thermal correction to Energy 0.272343 Eh
Thermal correction to Enthalpy 0.273287 Eh
Thermal correction to Gibbs Free Energy 0.201264 Eh
Sum of electronic and zero-point Energies -840.746757 Eh
Sum of electronic and thermal Energies -840.727363 Eh
Sum of electronic and thermal Enthalpies -840.726418 Eh
Sum of electronic and thermal Free Energies -840.798441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0132 0.0071 -3.6263 3.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2563 -78.3727 -102.2558 0.0080 -0.0125 -0.0136

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