GENERAL INFO

Title: 000014278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9434
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: -460.896229459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5211 -1.3892 2.8660 4.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7462 -58.6926 -53.6787 3.7970 -1.4721 0.5087

JOB |

Energies

Energy Value Units
SCF Done: -460.896242879 Eh
Zero-point correction 0.177920 Eh
Thermal correction to Energy 0.187391 Eh
Thermal correction to Enthalpy 0.188335 Eh
Thermal correction to Gibbs Free Energy 0.144168 Eh
Sum of electronic and zero-point Energies -460.718323 Eh
Sum of electronic and thermal Energies -460.708852 Eh
Sum of electronic and thermal Enthalpies -460.707908 Eh
Sum of electronic and thermal Free Energies -460.752075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5213 -1.2600 -2.9247 4.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9876 -58.6101 -53.8043 -3.6941 -1.4918 -0.7588

Report data Creative Commons License
This HTML file Creative Commons License