GENERAL INFO

Title: 000085914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53932
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: -462.097290203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3850 1.6637 -0.0170 4.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5319 -51.4056 -52.7346 1.9048 2.8493 1.1478

JOB |

Energies

Energy Value Units
SCF Done: -462.097316853 Eh
Zero-point correction 0.196574 Eh
Thermal correction to Energy 0.208584 Eh
Thermal correction to Enthalpy 0.209528 Eh
Thermal correction to Gibbs Free Energy 0.159635 Eh
Sum of electronic and zero-point Energies -461.900743 Eh
Sum of electronic and thermal Energies -461.888733 Eh
Sum of electronic and thermal Enthalpies -461.887788 Eh
Sum of electronic and thermal Free Energies -461.937682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1845 2.1177 0.0211 4.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7465 -51.3728 -52.6787 0.1828 2.9132 1.5281

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