GENERAL INFO

Title: 000110839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88822
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: -420.440341536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6887 -0.2266 -2.0425 2.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6549 -50.6778 -46.7336 11.4926 -5.2809 1.7554

JOB |

Energies

Energy Value Units
SCF Done: -420.440333482 Eh
Zero-point correction 0.124255 Eh
Thermal correction to Energy 0.132458 Eh
Thermal correction to Enthalpy 0.133402 Eh
Thermal correction to Gibbs Free Energy 0.090043 Eh
Sum of electronic and zero-point Energies -420.316079 Eh
Sum of electronic and thermal Energies -420.307875 Eh
Sum of electronic and thermal Enthalpies -420.306931 Eh
Sum of electronic and thermal Free Energies -420.350290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7081 0.0697 2.0472 2.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4013 -51.2371 -46.6331 -12.1013 -3.5302 -1.1913

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