GENERAL INFO

Title: 000065550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38448
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: -571.938910753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7144 0.8415 -0.6724 2.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0215 -63.1835 -55.9307 -5.3701 6.6804 -1.3915

JOB |

Energies

Energy Value Units
SCF Done: -571.938918747 Eh
Zero-point correction 0.155709 Eh
Thermal correction to Energy 0.166973 Eh
Thermal correction to Enthalpy 0.167917 Eh
Thermal correction to Gibbs Free Energy 0.118547 Eh
Sum of electronic and zero-point Energies -571.783210 Eh
Sum of electronic and thermal Energies -571.771946 Eh
Sum of electronic and thermal Enthalpies -571.771001 Eh
Sum of electronic and thermal Free Energies -571.820372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6809 -1.1349 -0.2322 2.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1292 -59.6018 -58.9514 -7.6269 -2.4802 4.1991

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