GENERAL INFO

Title: 000164623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100485
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: -460.942739903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1854 1.9876 1.4487 2.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9326 -56.6875 -56.0208 -2.8482 -3.9532 0.2108

JOB |

Energies

Energy Value Units
SCF Done: -460.942750699 Eh
Zero-point correction 0.175169 Eh
Thermal correction to Energy 0.186145 Eh
Thermal correction to Enthalpy 0.187089 Eh
Thermal correction to Gibbs Free Energy 0.138576 Eh
Sum of electronic and zero-point Energies -460.767581 Eh
Sum of electronic and thermal Energies -460.756606 Eh
Sum of electronic and thermal Enthalpies -460.755662 Eh
Sum of electronic and thermal Free Energies -460.804175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1336 -1.8995 1.5677 2.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7406 -56.6498 -56.2663 -2.7028 4.1953 -0.0486

Report data Creative Commons License
This HTML file Creative Commons License