GENERAL INFO

Title: 000074154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42604
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: -459.618097420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1728 1.5418 0.1084 1.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8061 -52.6568 -49.8800 -14.7927 -2.5252 2.8445

JOB |

Energies

Energy Value Units
SCF Done: -459.618101217 Eh
Zero-point correction 0.150861 Eh
Thermal correction to Energy 0.162523 Eh
Thermal correction to Enthalpy 0.163467 Eh
Thermal correction to Gibbs Free Energy 0.111316 Eh
Sum of electronic and zero-point Energies -459.467240 Eh
Sum of electronic and thermal Energies -459.455578 Eh
Sum of electronic and thermal Enthalpies -459.454634 Eh
Sum of electronic and thermal Free Energies -459.506785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1709 1.5462 0.0528 1.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8673 -52.1328 -50.4428 -15.1526 -1.7593 2.2319

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