GENERAL INFO

Title: 000011686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 4
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: -495.659359494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2280 -0.3126 2.0968 2.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8206 -49.2280 -57.0653 -3.3940 -2.7195 2.7744

JOB |

Energies

Energy Value Units
SCF Done: -495.659331436 Eh
Zero-point correction 0.128541 Eh
Thermal correction to Energy 0.138658 Eh
Thermal correction to Enthalpy 0.139602 Eh
Thermal correction to Gibbs Free Energy 0.091299 Eh
Sum of electronic and zero-point Energies -495.530791 Eh
Sum of electronic and thermal Energies -495.520673 Eh
Sum of electronic and thermal Enthalpies -495.519729 Eh
Sum of electronic and thermal Free Energies -495.568032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2511 0.5394 2.0361 2.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5977 -49.0751 -56.6002 -2.9796 2.8793 -3.6551

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