GENERAL INFO

Title: 000225902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O3
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: -459.755278596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7438 -2.2828 1.5098 2.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6177 -50.1100 -59.9480 -5.5200 2.8422 1.3114

JOB |

Energies

Energy Value Units
SCF Done: -459.755243485 Eh
Zero-point correction 0.152060 Eh
Thermal correction to Energy 0.162653 Eh
Thermal correction to Enthalpy 0.163597 Eh
Thermal correction to Gibbs Free Energy 0.114680 Eh
Sum of electronic and zero-point Energies -459.603183 Eh
Sum of electronic and thermal Energies -459.592591 Eh
Sum of electronic and thermal Enthalpies -459.591647 Eh
Sum of electronic and thermal Free Energies -459.640563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8054 1.8350 -2.0069 2.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7771 -50.5040 -59.6045 4.5561 -4.3602 -1.1981

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