GENERAL INFO

Title: 000121699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92327
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: -459.738637237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4932 -1.1232 -1.4623 2.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3668 -49.3220 -64.4664 -3.8860 -3.4862 -0.6608

JOB |

Energies

Energy Value Units
SCF Done: -459.738623441 Eh
Zero-point correction 0.151860 Eh
Thermal correction to Energy 0.162836 Eh
Thermal correction to Enthalpy 0.163780 Eh
Thermal correction to Gibbs Free Energy 0.113184 Eh
Sum of electronic and zero-point Energies -459.586763 Eh
Sum of electronic and thermal Energies -459.575788 Eh
Sum of electronic and thermal Enthalpies -459.574844 Eh
Sum of electronic and thermal Free Energies -459.625440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6343 -1.0064 1.3946 2.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9643 -62.2843 -50.9910 -4.0756 5.3899 3.3923

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