GENERAL INFO

Title: 000000449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 4
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: -536.080672032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8106 1.2357 -0.6686 1.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3056 -59.2506 -56.4457 9.2585 -1.5499 0.9008

JOB |

Energies

Energy Value Units
SCF Done: -536.080663327 Eh
Zero-point correction 0.179421 Eh
Thermal correction to Energy 0.191431 Eh
Thermal correction to Enthalpy 0.192375 Eh
Thermal correction to Gibbs Free Energy 0.141176 Eh
Sum of electronic and zero-point Energies -535.901242 Eh
Sum of electronic and thermal Energies -535.889232 Eh
Sum of electronic and thermal Enthalpies -535.888288 Eh
Sum of electronic and thermal Free Energies -535.939487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9008 1.3108 -0.3177 1.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4513 -58.7694 -56.5233 8.8683 1.8886 -0.7824

Report data Creative Commons License
This HTML file Creative Commons License