GENERAL INFO

Title: 000000854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1288
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: -571.932782825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8277 1.0611 -3.2930 3.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2316 -65.3547 -51.7388 -0.0688 4.7438 -2.7739

JOB |

Energies

Energy Value Units
SCF Done: -571.932805917 Eh
Zero-point correction 0.155043 Eh
Thermal correction to Energy 0.166472 Eh
Thermal correction to Enthalpy 0.167416 Eh
Thermal correction to Gibbs Free Energy 0.117608 Eh
Sum of electronic and zero-point Energies -571.777763 Eh
Sum of electronic and thermal Energies -571.766334 Eh
Sum of electronic and thermal Enthalpies -571.765390 Eh
Sum of electronic and thermal Free Energies -571.815198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7564 -2.4264 -2.4890 3.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8101 -60.5880 -57.0638 -2.1717 -4.6945 6.9509

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