GENERAL INFO

Title: 000227758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O5
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: -610.009879932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8060 -1.2149 -1.0743 5.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5152 -72.4873 -64.3578 -13.3154 -4.0406 4.2455

JOB |

Energies

Energy Value Units
SCF Done: -610.009909346 Eh
Zero-point correction 0.162666 Eh
Thermal correction to Energy 0.174251 Eh
Thermal correction to Enthalpy 0.175195 Eh
Thermal correction to Gibbs Free Energy 0.124660 Eh
Sum of electronic and zero-point Energies -609.847243 Eh
Sum of electronic and thermal Energies -609.835659 Eh
Sum of electronic and thermal Enthalpies -609.834715 Eh
Sum of electronic and thermal Free Energies -609.885250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7694 -0.5060 -1.6503 5.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1305 -71.4758 -63.9999 -13.7192 -6.7141 1.8107

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