GENERAL INFO

Title: 000013360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10086
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: -459.716124047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2646 -1.3712 -1.2312 2.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0291 -55.8166 -54.5565 -9.2923 4.5448 -0.4952

JOB |

Energies

Energy Value Units
SCF Done: -459.716126681 Eh
Zero-point correction 0.152446 Eh
Thermal correction to Energy 0.162947 Eh
Thermal correction to Enthalpy 0.163892 Eh
Thermal correction to Gibbs Free Energy 0.115507 Eh
Sum of electronic and zero-point Energies -459.563681 Eh
Sum of electronic and thermal Energies -459.553179 Eh
Sum of electronic and thermal Enthalpies -459.552235 Eh
Sum of electronic and thermal Free Energies -459.600620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2725 1.3545 1.2415 2.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6162 -56.1141 -54.6256 9.3595 -4.4159 -0.5179

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