GENERAL INFO

Title: 000074563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42055
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: -420.485822238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1966 -1.4553 0.0457 1.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3216 -58.3201 -45.7042 0.8067 -0.0473 0.0662

JOB |

Energies

Energy Value Units
SCF Done: -420.485821870 Eh
Zero-point correction 0.124176 Eh
Thermal correction to Energy 0.133413 Eh
Thermal correction to Enthalpy 0.134357 Eh
Thermal correction to Gibbs Free Energy 0.088569 Eh
Sum of electronic and zero-point Energies -420.361646 Eh
Sum of electronic and thermal Energies -420.352409 Eh
Sum of electronic and thermal Enthalpies -420.351465 Eh
Sum of electronic and thermal Free Energies -420.397253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2069 -1.4542 0.0343 1.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3649 -58.3074 -45.7038 1.0633 -0.0422 -0.0347

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