GENERAL INFO

Title: 000082395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52342
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: -459.734101468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9036 -0.6706 -1.7310 2.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9482 -60.3942 -53.0841 -9.2162 -5.3931 0.2056

JOB |

Energies

Energy Value Units
SCF Done: -459.734100737 Eh
Zero-point correction 0.151963 Eh
Thermal correction to Energy 0.162661 Eh
Thermal correction to Enthalpy 0.163606 Eh
Thermal correction to Gibbs Free Energy 0.113833 Eh
Sum of electronic and zero-point Energies -459.582138 Eh
Sum of electronic and thermal Energies -459.571439 Eh
Sum of electronic and thermal Enthalpies -459.570495 Eh
Sum of electronic and thermal Free Energies -459.620268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9426 0.7674 1.6451 2.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9515 -61.0950 -52.2969 8.8486 5.3639 0.5367

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