GENERAL INFO

Title: 000008868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8438
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: -459.744202233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7686 0.2645 -1.9400 2.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7266 -52.5297 -63.1745 1.8905 -5.2038 -6.0860

JOB |

Energies

Energy Value Units
SCF Done: -459.744178627 Eh
Zero-point correction 0.151968 Eh
Thermal correction to Energy 0.162768 Eh
Thermal correction to Enthalpy 0.163712 Eh
Thermal correction to Gibbs Free Energy 0.113887 Eh
Sum of electronic and zero-point Energies -459.592210 Eh
Sum of electronic and thermal Energies -459.581411 Eh
Sum of electronic and thermal Enthalpies -459.580467 Eh
Sum of electronic and thermal Free Energies -459.630291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9068 1.2884 1.2908 2.6386

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7343 -63.4393 -51.3745 6.1990 4.5901 -0.9541

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