GENERAL INFO

Title: 000084348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54916
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: -462.075652237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1691 0.9344 1.1776 1.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9847 -55.6581 -57.8514 -2.7832 -3.0736 -5.4084

JOB |

Energies

Energy Value Units
SCF Done: -462.075677057 Eh
Zero-point correction 0.197146 Eh
Thermal correction to Energy 0.209263 Eh
Thermal correction to Enthalpy 0.210207 Eh
Thermal correction to Gibbs Free Energy 0.158449 Eh
Sum of electronic and zero-point Energies -461.878531 Eh
Sum of electronic and thermal Energies -461.866414 Eh
Sum of electronic and thermal Enthalpies -461.865470 Eh
Sum of electronic and thermal Free Energies -461.917228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1569 0.8387 1.2492 1.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9186 -54.8895 -58.7616 -2.4658 -3.1839 -5.2447

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