GENERAL INFO

Title: 000192781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -570.760505358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8750 0.5693 -0.9584 2.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4758 -57.9594 -71.7265 -5.4900 -5.8798 -1.7160

JOB |

Energies

Energy Value Units
SCF Done: -570.760519667 Eh
Zero-point correction 0.133236 Eh
Thermal correction to Energy 0.144085 Eh
Thermal correction to Enthalpy 0.145029 Eh
Thermal correction to Gibbs Free Energy 0.095751 Eh
Sum of electronic and zero-point Energies -570.627284 Eh
Sum of electronic and thermal Energies -570.616435 Eh
Sum of electronic and thermal Enthalpies -570.615491 Eh
Sum of electronic and thermal Free Energies -570.664768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9750 0.8904 -0.2546 2.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3446 -71.8759 -55.2360 -6.5842 -6.0311 1.3342

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