GENERAL INFO

Title: 000103507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83658
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: -420.472301230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5490 2.7522 -1.2959 3.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9471 -46.5531 -52.1242 -7.2159 -2.0915 -0.9281

JOB |

Energies

Energy Value Units
SCF Done: -420.472306035 Eh
Zero-point correction 0.123587 Eh
Thermal correction to Energy 0.133195 Eh
Thermal correction to Enthalpy 0.134139 Eh
Thermal correction to Gibbs Free Energy 0.088181 Eh
Sum of electronic and zero-point Energies -420.348719 Eh
Sum of electronic and thermal Energies -420.339111 Eh
Sum of electronic and thermal Enthalpies -420.338167 Eh
Sum of electronic and thermal Free Energies -420.384125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3574 -1.3311 -2.7669 3.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0360 -53.2107 -50.5271 -3.2772 -1.5722 0.5802

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