GENERAL INFO

Title: 000024851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16613
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: -840.824407071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3341 -1.3065 0.1365 1.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6231 -83.0776 -97.5563 -9.9046 -13.8792 -2.0476

JOB |

Energies

Energy Value Units
SCF Done: -840.824400361 Eh
Zero-point correction 0.256029 Eh
Thermal correction to Energy 0.272628 Eh
Thermal correction to Enthalpy 0.273572 Eh
Thermal correction to Gibbs Free Energy 0.208414 Eh
Sum of electronic and zero-point Energies -840.568372 Eh
Sum of electronic and thermal Energies -840.551773 Eh
Sum of electronic and thermal Enthalpies -840.550828 Eh
Sum of electronic and thermal Free Energies -840.615986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2905 1.3199 0.1019 1.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8571 -82.4389 -97.9975 -8.3250 14.4534 1.2565

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