GENERAL INFO

Title: 000006027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 5
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: -571.945845705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6159 -1.6577 -1.4327 2.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0601 -59.2409 -57.1139 5.3173 -2.9445 3.6763

JOB |

Energies

Energy Value Units
SCF Done: -571.945893652 Eh
Zero-point correction 0.158109 Eh
Thermal correction to Energy 0.168418 Eh
Thermal correction to Enthalpy 0.169362 Eh
Thermal correction to Gibbs Free Energy 0.123424 Eh
Sum of electronic and zero-point Energies -571.787785 Eh
Sum of electronic and thermal Energies -571.777476 Eh
Sum of electronic and thermal Enthalpies -571.776532 Eh
Sum of electronic and thermal Free Energies -571.822469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7634 -1.6421 1.3783 2.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2369 -58.5139 -57.5807 -4.9542 -3.3586 -3.8234

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