GENERAL INFO

Title: 000013150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10246
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: -459.735890168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3686 1.6315 0.0865 1.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5376 -64.5019 -52.3895 -1.2568 -0.1241 -0.4617

JOB |

Energies

Energy Value Units
SCF Done: -459.735889452 Eh
Zero-point correction 0.151359 Eh
Thermal correction to Energy 0.160985 Eh
Thermal correction to Enthalpy 0.161930 Eh
Thermal correction to Gibbs Free Energy 0.117425 Eh
Sum of electronic and zero-point Energies -459.584530 Eh
Sum of electronic and thermal Energies -459.574904 Eh
Sum of electronic and thermal Enthalpies -459.573960 Eh
Sum of electronic and thermal Free Energies -459.618465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3308 -1.6417 0.0227 1.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5159 -64.6579 -52.3727 -0.8734 0.0356 -0.0119

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