GENERAL INFO

Title: 000084932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -462.042837539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6463 0.5862 -1.9746 3.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6424 -53.6314 -56.7343 3.3889 -4.7745 -1.5183

JOB |

Energies

Energy Value Units
SCF Done: -462.042863378 Eh
Zero-point correction 0.195371 Eh
Thermal correction to Energy 0.207458 Eh
Thermal correction to Enthalpy 0.208402 Eh
Thermal correction to Gibbs Free Energy 0.157033 Eh
Sum of electronic and zero-point Energies -461.847492 Eh
Sum of electronic and thermal Energies -461.835406 Eh
Sum of electronic and thermal Enthalpies -461.834461 Eh
Sum of electronic and thermal Free Energies -461.885830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6725 -1.6976 1.1056 3.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3330 -53.2892 -56.8293 -5.5331 1.5053 0.4849

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