GENERAL INFO

Title: 000222944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O3
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: -420.436168411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4728 1.0787 -2.6985 3.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9942 -46.4262 -49.4392 -1.7730 3.9289 4.4413

JOB |

Energies

Energy Value Units
SCF Done: -420.436162554 Eh
Zero-point correction 0.124221 Eh
Thermal correction to Energy 0.133381 Eh
Thermal correction to Enthalpy 0.134325 Eh
Thermal correction to Gibbs Free Energy 0.088349 Eh
Sum of electronic and zero-point Energies -420.311942 Eh
Sum of electronic and thermal Energies -420.302781 Eh
Sum of electronic and thermal Enthalpies -420.301837 Eh
Sum of electronic and thermal Free Energies -420.347814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7771 2.0222 1.8347 3.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9107 -45.3696 -49.2020 -2.9737 -3.4630 -3.8019

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