GENERAL INFO

Title: 000119579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 10
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: -1061.88858242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5278 0.5486 -4.8126 5.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0055 -93.6529 -105.3714 2.0753 -6.5953 -3.5490

JOB |

Energies

Energy Value Units
SCF Done: -1061.88852787 Eh
Zero-point correction 0.191327 Eh
Thermal correction to Energy 0.210654 Eh
Thermal correction to Enthalpy 0.211598 Eh
Thermal correction to Gibbs Free Energy 0.140161 Eh
Sum of electronic and zero-point Energies -1061.697201 Eh
Sum of electronic and thermal Energies -1061.677874 Eh
Sum of electronic and thermal Enthalpies -1061.676929 Eh
Sum of electronic and thermal Free Energies -1061.748367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0906 -1.4385 4.7472 5.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4090 -98.3521 -102.9638 0.0600 -7.2450 6.2557

Report data Creative Commons License
This HTML file Creative Commons License