GENERAL INFO

Title: 000036681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 7
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: -759.141165477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3855 1.5772 -1.6027 2.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5637 -65.2008 -81.6071 -5.1540 -3.6554 -0.4228

JOB |

Energies

Energy Value Units
SCF Done: -759.141135958 Eh
Zero-point correction 0.146326 Eh
Thermal correction to Energy 0.160223 Eh
Thermal correction to Enthalpy 0.161167 Eh
Thermal correction to Gibbs Free Energy 0.102350 Eh
Sum of electronic and zero-point Energies -758.994810 Eh
Sum of electronic and thermal Energies -758.980913 Eh
Sum of electronic and thermal Enthalpies -758.979969 Eh
Sum of electronic and thermal Free Energies -759.038786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7503 1.2718 1.5143 2.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9525 -67.3405 -81.4064 4.0199 -4.4937 0.6770

Report data Creative Commons License
This HTML file Creative Commons License