GENERAL INFO

Title: 000249632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O4
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: -536.051216940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1565 0.4398 -1.9558 3.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0564 -59.2488 -60.6467 8.4753 0.6362 6.6312

JOB |

Energies

Energy Value Units
SCF Done: -536.051252452 Eh
Zero-point correction 0.181974 Eh
Thermal correction to Energy 0.192634 Eh
Thermal correction to Enthalpy 0.193578 Eh
Thermal correction to Gibbs Free Energy 0.145717 Eh
Sum of electronic and zero-point Energies -535.869279 Eh
Sum of electronic and thermal Energies -535.858618 Eh
Sum of electronic and thermal Enthalpies -535.857674 Eh
Sum of electronic and thermal Free Energies -535.905535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2004 -0.4315 -1.8854 3.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5308 -57.1410 -61.7263 7.9689 0.8658 -6.5422

Report data Creative Commons License
This HTML file Creative Commons License