GENERAL INFO

Title: 000085273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54376
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: -459.677027508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9644 1.1278 0.9514 1.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6796 -54.7509 -51.2168 11.7046 -1.0756 -0.8072

JOB |

Energies

Energy Value Units
SCF Done: -459.677012914 Eh
Zero-point correction 0.153959 Eh
Thermal correction to Energy 0.163426 Eh
Thermal correction to Enthalpy 0.164371 Eh
Thermal correction to Gibbs Free Energy 0.118146 Eh
Sum of electronic and zero-point Energies -459.523054 Eh
Sum of electronic and thermal Energies -459.513586 Eh
Sum of electronic and thermal Enthalpies -459.512642 Eh
Sum of electronic and thermal Free Energies -459.558867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8831 1.0315 1.1237 1.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1349 -55.7347 -51.3518 11.7738 0.4551 -1.5184

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