GENERAL INFO

Title: 000255320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156625
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: -611.180149055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9631 1.4834 0.0231 4.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0797 -66.3727 -64.1261 7.5149 0.4960 4.9887

JOB |

Energies

Energy Value Units
SCF Done: -611.180128850 Eh
Zero-point correction 0.184993 Eh
Thermal correction to Energy 0.197266 Eh
Thermal correction to Enthalpy 0.198211 Eh
Thermal correction to Gibbs Free Energy 0.146676 Eh
Sum of electronic and zero-point Energies -610.995136 Eh
Sum of electronic and thermal Energies -610.982862 Eh
Sum of electronic and thermal Enthalpies -610.981918 Eh
Sum of electronic and thermal Free Energies -611.033453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3181 -4.0207 -0.0440 4.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6748 -72.6284 -67.2667 -0.0363 -0.9026 4.1020

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