GENERAL INFO

Title: 000259712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158425
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: -459.704493142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0555 0.5233 0.9751 1.5293

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4051 -50.0517 -57.0209 3.8205 -3.5884 -1.1276

JOB |

Energies

Energy Value Units
SCF Done: -459.704482696 Eh
Zero-point correction 0.152210 Eh
Thermal correction to Energy 0.162003 Eh
Thermal correction to Enthalpy 0.162948 Eh
Thermal correction to Gibbs Free Energy 0.117129 Eh
Sum of electronic and zero-point Energies -459.552272 Eh
Sum of electronic and thermal Energies -459.542479 Eh
Sum of electronic and thermal Enthalpies -459.541535 Eh
Sum of electronic and thermal Free Energies -459.587354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2708 -0.4976 0.6903 1.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4394 -51.6890 -55.1886 4.5617 3.9015 2.0267

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