GENERAL INFO

Title: 000074422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -801.741449148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4038 -0.5509 -0.1704 2.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0416 -80.8609 -91.2687 0.2639 7.1776 -0.3829

JOB |

Energies

Energy Value Units
SCF Done: -801.741451293 Eh
Zero-point correction 0.225549 Eh
Thermal correction to Energy 0.243644 Eh
Thermal correction to Enthalpy 0.244588 Eh
Thermal correction to Gibbs Free Energy 0.175366 Eh
Sum of electronic and zero-point Energies -801.515902 Eh
Sum of electronic and thermal Energies -801.497807 Eh
Sum of electronic and thermal Enthalpies -801.496863 Eh
Sum of electronic and thermal Free Energies -801.566085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3509 0.5572 -0.5219 2.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7108 -80.8462 -92.5579 -0.7996 -4.2179 -0.8759

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