GENERAL INFO

Title: 000095433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60954
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: -421.696582927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8941 -0.7461 -2.2255 2.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2679 -48.2367 -51.3935 -0.0082 1.4409 0.1437

JOB |

Energies

Energy Value Units
SCF Done: -421.696618107 Eh
Zero-point correction 0.146455 Eh
Thermal correction to Energy 0.156234 Eh
Thermal correction to Enthalpy 0.157179 Eh
Thermal correction to Gibbs Free Energy 0.111752 Eh
Sum of electronic and zero-point Energies -421.550163 Eh
Sum of electronic and thermal Energies -421.540384 Eh
Sum of electronic and thermal Enthalpies -421.539440 Eh
Sum of electronic and thermal Free Energies -421.584866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8715 -0.8493 -2.1972 2.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2165 -48.1102 -51.4725 0.2144 1.3982 0.2910

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