GENERAL INFO

Title: 000088886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56173
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: -462.091632083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6382 -1.0708 1.1646 1.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5474 -68.7621 -54.5489 8.4336 0.9931 -0.6345

JOB |

Energies

Energy Value Units
SCF Done: -462.091656826 Eh
Zero-point correction 0.198410 Eh
Thermal correction to Energy 0.209782 Eh
Thermal correction to Enthalpy 0.210726 Eh
Thermal correction to Gibbs Free Energy 0.162067 Eh
Sum of electronic and zero-point Energies -461.893246 Eh
Sum of electronic and thermal Energies -461.881875 Eh
Sum of electronic and thermal Enthalpies -461.880931 Eh
Sum of electronic and thermal Free Energies -461.929590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1684 -1.3397 1.0428 1.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4153 -68.4361 -54.8820 -8.1700 -0.0369 -2.7106

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