GENERAL INFO

Title: 000008985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8378
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: -571.934137929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7960 -0.3665 -1.0574 1.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9902 -62.5663 -58.3132 2.1330 5.6951 2.6490

JOB |

Energies

Energy Value Units
SCF Done: -571.934156196 Eh
Zero-point correction 0.155732 Eh
Thermal correction to Energy 0.167175 Eh
Thermal correction to Enthalpy 0.168119 Eh
Thermal correction to Gibbs Free Energy 0.118426 Eh
Sum of electronic and zero-point Energies -571.778424 Eh
Sum of electronic and thermal Energies -571.766981 Eh
Sum of electronic and thermal Enthalpies -571.766037 Eh
Sum of electronic and thermal Free Energies -571.815730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8731 0.3643 0.9953 1.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3156 -62.6346 -58.9735 -2.0567 -5.8966 2.5358

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