GENERAL INFO

Title: 000114539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 3
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: -421.693477691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2448 -1.3214 -0.9370 2.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3293 -51.1266 -47.0091 -2.1907 2.6541 -1.3895

JOB |

Energies

Energy Value Units
SCF Done: -421.693512839 Eh
Zero-point correction 0.147504 Eh
Thermal correction to Energy 0.157137 Eh
Thermal correction to Enthalpy 0.158081 Eh
Thermal correction to Gibbs Free Energy 0.111782 Eh
Sum of electronic and zero-point Energies -421.546009 Eh
Sum of electronic and thermal Energies -421.536376 Eh
Sum of electronic and thermal Enthalpies -421.535432 Eh
Sum of electronic and thermal Free Energies -421.581731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2637 1.1549 1.1148 2.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2779 -50.5929 -47.5748 2.6033 -2.1785 -2.0759

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