GENERAL INFO

Title: 000089988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57655
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: -462.082372665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2915 2.1154 0.9454 2.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5416 -52.5610 -57.8187 5.3140 -10.4603 0.8176

JOB |

Energies

Energy Value Units
SCF Done: -462.082370216 Eh
Zero-point correction 0.197014 Eh
Thermal correction to Energy 0.209175 Eh
Thermal correction to Enthalpy 0.210119 Eh
Thermal correction to Gibbs Free Energy 0.158040 Eh
Sum of electronic and zero-point Energies -461.885356 Eh
Sum of electronic and thermal Energies -461.873195 Eh
Sum of electronic and thermal Enthalpies -461.872251 Eh
Sum of electronic and thermal Free Energies -461.924330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3514 -2.1176 0.9197 2.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6878 -52.4611 -57.9295 5.2455 10.5184 -0.4854

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