GENERAL INFO

Title: 000091390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -688.518334726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2040 -1.7739 1.0441 2.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7195 -70.9504 -85.2846 -1.8448 5.7958 1.8555

JOB |

Energies

Energy Value Units
SCF Done: -688.518333452 Eh
Zero-point correction 0.216036 Eh
Thermal correction to Energy 0.232024 Eh
Thermal correction to Enthalpy 0.232969 Eh
Thermal correction to Gibbs Free Energy 0.170303 Eh
Sum of electronic and zero-point Energies -688.302298 Eh
Sum of electronic and thermal Energies -688.286309 Eh
Sum of electronic and thermal Enthalpies -688.285365 Eh
Sum of electronic and thermal Free Energies -688.348030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3370 1.7732 1.0100 2.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3973 -71.4652 -85.3323 -0.9120 -5.2940 -2.5647

Report data Creative Commons License
This HTML file Creative Commons License