GENERAL INFO

Title: 000258531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160947
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: -536.055569108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1232 -0.4347 0.6235 0.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3998 -59.0796 -67.7635 -7.1272 -7.1357 1.0201

JOB |

Energies

Energy Value Units
SCF Done: -536.055589247 Eh
Zero-point correction 0.179094 Eh
Thermal correction to Energy 0.190688 Eh
Thermal correction to Enthalpy 0.191633 Eh
Thermal correction to Gibbs Free Energy 0.141685 Eh
Sum of electronic and zero-point Energies -535.876496 Eh
Sum of electronic and thermal Energies -535.864901 Eh
Sum of electronic and thermal Enthalpies -535.863957 Eh
Sum of electronic and thermal Free Energies -535.913904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0234 -0.6817 0.3574 0.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2698 -66.1332 -59.7821 -7.6979 -7.6871 0.5252

Report data Creative Commons License
This HTML file Creative Commons License