GENERAL INFO

Title: 000000993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 5
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: -571.932063236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1609 0.8065 1.8094 2.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8566 -55.1803 -64.2805 8.3395 3.8008 -0.3160

JOB |

Energies

Energy Value Units
SCF Done: -571.932072900 Eh
Zero-point correction 0.155753 Eh
Thermal correction to Energy 0.167208 Eh
Thermal correction to Enthalpy 0.168152 Eh
Thermal correction to Gibbs Free Energy 0.118365 Eh
Sum of electronic and zero-point Energies -571.776320 Eh
Sum of electronic and thermal Energies -571.764865 Eh
Sum of electronic and thermal Enthalpies -571.763921 Eh
Sum of electronic and thermal Free Energies -571.813708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0989 0.8021 -1.8496 2.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7154 -54.5337 -64.3251 -8.4975 4.1950 -0.1892

Report data Creative Commons License
This HTML file Creative Commons License