GENERAL INFO

Title: 000155528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95992
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: -462.093538330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4739 -2.3284 1.4518 2.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6027 -56.2467 -54.0205 -0.4843 -7.4233 2.1915

JOB |

Energies

Energy Value Units
SCF Done: -462.093499678 Eh
Zero-point correction 0.197527 Eh
Thermal correction to Energy 0.209393 Eh
Thermal correction to Enthalpy 0.210337 Eh
Thermal correction to Gibbs Free Energy 0.158041 Eh
Sum of electronic and zero-point Energies -461.895972 Eh
Sum of electronic and thermal Energies -461.884107 Eh
Sum of electronic and thermal Enthalpies -461.883163 Eh
Sum of electronic and thermal Free Energies -461.935458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5100 -2.6580 0.6545 2.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5547 -57.3988 -53.0169 1.8816 -7.2263 0.9760

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