GENERAL INFO

Title: 000136120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69886
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: -459.647467375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5115 0.6929 -0.9313 2.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4709 -46.9950 -57.9505 -2.3440 3.0413 -0.7129

JOB |

Energies

Energy Value Units
SCF Done: -459.647433113 Eh
Zero-point correction 0.157008 Eh
Thermal correction to Energy 0.164509 Eh
Thermal correction to Enthalpy 0.165453 Eh
Thermal correction to Gibbs Free Energy 0.125486 Eh
Sum of electronic and zero-point Energies -459.490426 Eh
Sum of electronic and thermal Energies -459.482924 Eh
Sum of electronic and thermal Enthalpies -459.481980 Eh
Sum of electronic and thermal Free Energies -459.521947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2953 1.1511 1.0307 2.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1754 -48.2583 -58.1700 3.8153 3.0861 0.1121

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