GENERAL INFO

Title: 000151261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94496
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: -571.934181329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6360 1.5309 -1.8285 2.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4032 -65.3371 -56.9462 -8.2403 4.9041 -2.7011

JOB |

Energies

Energy Value Units
SCF Done: -571.934176961 Eh
Zero-point correction 0.154201 Eh
Thermal correction to Energy 0.166104 Eh
Thermal correction to Enthalpy 0.167048 Eh
Thermal correction to Gibbs Free Energy 0.115253 Eh
Sum of electronic and zero-point Energies -571.779976 Eh
Sum of electronic and thermal Energies -571.768073 Eh
Sum of electronic and thermal Enthalpies -571.767129 Eh
Sum of electronic and thermal Free Energies -571.818924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9446 -0.7026 -2.0215 2.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6343 -66.7777 -57.8069 -5.6442 -8.3919 -1.8592

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