GENERAL INFO

Title: 000006902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3269
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: -571.946264048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9313 0.4130 -2.4413 4.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8817 -64.5566 -59.1752 0.2346 2.1387 0.7049

JOB |

Energies

Energy Value Units
SCF Done: -571.946249989 Eh
Zero-point correction 0.158569 Eh
Thermal correction to Energy 0.168529 Eh
Thermal correction to Enthalpy 0.169473 Eh
Thermal correction to Gibbs Free Energy 0.124182 Eh
Sum of electronic and zero-point Energies -571.787681 Eh
Sum of electronic and thermal Energies -571.777721 Eh
Sum of electronic and thermal Enthalpies -571.776777 Eh
Sum of electronic and thermal Free Energies -571.822068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8527 -0.3159 2.5773 4.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1126 -64.5294 -59.0896 -0.4601 -2.1312 0.9884

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