GENERAL INFO

Title: 000189028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117342
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: -459.749849122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1174 -0.2931 -1.5520 1.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8028 -55.5595 -57.3389 -2.6142 -7.1488 -8.3985

JOB |

Energies

Energy Value Units
SCF Done: -459.749841874 Eh
Zero-point correction 0.152343 Eh
Thermal correction to Energy 0.162999 Eh
Thermal correction to Enthalpy 0.163943 Eh
Thermal correction to Gibbs Free Energy 0.114991 Eh
Sum of electronic and zero-point Energies -459.597499 Eh
Sum of electronic and thermal Energies -459.586843 Eh
Sum of electronic and thermal Enthalpies -459.585898 Eh
Sum of electronic and thermal Free Energies -459.634851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9367 0.9163 -1.4233 1.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4060 -48.1499 -64.2950 2.7469 -5.9168 -0.2417

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