GENERAL INFO

Title: 000012041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6709
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: -420.480040589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8052 3.5600 0.0135 5.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7309 -52.4276 -45.2025 -6.4288 0.3069 0.1483

JOB |

Energies

Energy Value Units
SCF Done: -420.480023240 Eh
Zero-point correction 0.123544 Eh
Thermal correction to Energy 0.132243 Eh
Thermal correction to Enthalpy 0.133187 Eh
Thermal correction to Gibbs Free Energy 0.089441 Eh
Sum of electronic and zero-point Energies -420.356479 Eh
Sum of electronic and thermal Energies -420.347780 Eh
Sum of electronic and thermal Enthalpies -420.346836 Eh
Sum of electronic and thermal Free Energies -420.390582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0032 3.3349 0.0784 5.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7305 -51.4839 -45.1654 6.6021 0.2576 0.0643

Report data Creative Commons License
This HTML file Creative Commons License