GENERAL INFO

Title: 000172026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -420.464221800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6239 2.3699 0.7026 2.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1541 -50.0582 -47.6232 4.7964 -0.7713 -2.4278

JOB |

Energies

Energy Value Units
SCF Done: -420.464222850 Eh
Zero-point correction 0.123951 Eh
Thermal correction to Energy 0.133138 Eh
Thermal correction to Enthalpy 0.134082 Eh
Thermal correction to Gibbs Free Energy 0.088900 Eh
Sum of electronic and zero-point Energies -420.340272 Eh
Sum of electronic and thermal Energies -420.331085 Eh
Sum of electronic and thermal Enthalpies -420.330141 Eh
Sum of electronic and thermal Free Energies -420.375323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6781 -2.3679 0.6578 2.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8682 -50.4632 -47.4271 4.5590 0.8312 1.9858

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