GENERAL INFO

Title: 000243334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O5
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: -611.194614391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5333 -5.9331 0.8680 6.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9845 -67.2063 -66.0476 -0.0382 -1.7296 -1.3133

JOB |

Energies

Energy Value Units
SCF Done: -611.194665700 Eh
Zero-point correction 0.186517 Eh
Thermal correction to Energy 0.197893 Eh
Thermal correction to Enthalpy 0.198837 Eh
Thermal correction to Gibbs Free Energy 0.150010 Eh
Sum of electronic and zero-point Energies -611.008149 Eh
Sum of electronic and thermal Energies -610.996773 Eh
Sum of electronic and thermal Enthalpies -610.995829 Eh
Sum of electronic and thermal Free Energies -611.044656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9310 6.0367 0.9972 6.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8337 -67.1839 -66.2588 0.2153 1.1529 1.6470

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