GENERAL INFO

Title: 000016704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12229
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: -459.606760346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0068 -2.1483 -0.1467 2.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8217 -53.8347 -51.0561 12.6916 -2.7900 0.1194

JOB |

Energies

Energy Value Units
SCF Done: -459.606761571 Eh
Zero-point correction 0.152398 Eh
Thermal correction to Energy 0.162213 Eh
Thermal correction to Enthalpy 0.163157 Eh
Thermal correction to Gibbs Free Energy 0.115590 Eh
Sum of electronic and zero-point Energies -459.454364 Eh
Sum of electronic and thermal Energies -459.444549 Eh
Sum of electronic and thermal Enthalpies -459.443605 Eh
Sum of electronic and thermal Free Energies -459.491171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0254 -2.1072 0.3482 2.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7353 -54.1409 -51.0833 -12.8569 -1.4275 0.6163

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