GENERAL INFO

Title: 000007528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 3
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: -460.913004453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2650 -0.7704 -0.5204 1.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5884 -53.0185 -53.4712 -8.5560 0.0911 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -460.913005140 Eh
Zero-point correction 0.175928 Eh
Thermal correction to Energy 0.185289 Eh
Thermal correction to Enthalpy 0.186234 Eh
Thermal correction to Gibbs Free Energy 0.141909 Eh
Sum of electronic and zero-point Energies -460.737078 Eh
Sum of electronic and thermal Energies -460.727716 Eh
Sum of electronic and thermal Enthalpies -460.726772 Eh
Sum of electronic and thermal Free Energies -460.771097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2376 0.7714 0.5813 1.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2486 -53.2967 -53.5074 8.7050 0.5165 -0.1798

Report data Creative Commons License
This HTML file Creative Commons License