GENERAL INFO

Title: 000032881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19278
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: -462.102016597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4778 1.0744 0.5827 1.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0518 -59.3330 -56.4663 -13.5087 2.5940 -1.2855

JOB |

Energies

Energy Value Units
SCF Done: -462.102003148 Eh
Zero-point correction 0.197126 Eh
Thermal correction to Energy 0.209005 Eh
Thermal correction to Enthalpy 0.209949 Eh
Thermal correction to Gibbs Free Energy 0.158760 Eh
Sum of electronic and zero-point Energies -461.904877 Eh
Sum of electronic and thermal Energies -461.892998 Eh
Sum of electronic and thermal Enthalpies -461.892054 Eh
Sum of electronic and thermal Free Energies -461.943243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3734 -1.1899 0.6126 1.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0319 -61.5587 -56.4277 -12.9457 -2.6039 1.3191

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