GENERAL INFO

Title: 000128273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -459.704510517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2165 0.5252 2.6230 3.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8860 -51.3004 -52.4531 -4.7228 1.0710 -0.7899

JOB |

Energies

Energy Value Units
SCF Done: -459.704513327 Eh
Zero-point correction 0.154485 Eh
Thermal correction to Energy 0.163705 Eh
Thermal correction to Enthalpy 0.164650 Eh
Thermal correction to Gibbs Free Energy 0.120081 Eh
Sum of electronic and zero-point Energies -459.550028 Eh
Sum of electronic and thermal Energies -459.540808 Eh
Sum of electronic and thermal Enthalpies -459.539864 Eh
Sum of electronic and thermal Free Energies -459.584433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1750 0.5108 2.6603 3.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0289 -51.4525 -52.6290 -4.9848 0.5970 -0.7959

Report data Creative Commons License
This HTML file Creative Commons License