GENERAL INFO

Title: 000029774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22194
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: -459.698804785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2148 2.5758 -1.7330 3.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9068 -57.5681 -55.6991 -3.0435 4.6369 -0.3762

JOB |

Energies

Energy Value Units
SCF Done: -459.698808860 Eh
Zero-point correction 0.152288 Eh
Thermal correction to Energy 0.162687 Eh
Thermal correction to Enthalpy 0.163631 Eh
Thermal correction to Gibbs Free Energy 0.115627 Eh
Sum of electronic and zero-point Energies -459.546521 Eh
Sum of electronic and thermal Energies -459.536122 Eh
Sum of electronic and thermal Enthalpies -459.535177 Eh
Sum of electronic and thermal Free Energies -459.583182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1941 -2.4017 -1.9800 3.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9366 -57.8835 -55.7460 -2.6393 -4.9540 0.0164

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