GENERAL INFO

Title: 000032857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19280
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: -462.084285176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.1596 0.0000 5.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8308 -59.2579 -55.9684 -0.0001 -0.0218 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -462.084285177 Eh
Zero-point correction 0.197899 Eh
Thermal correction to Energy 0.209995 Eh
Thermal correction to Enthalpy 0.210939 Eh
Thermal correction to Gibbs Free Energy 0.158300 Eh
Sum of electronic and zero-point Energies -461.886386 Eh
Sum of electronic and thermal Energies -461.874290 Eh
Sum of electronic and thermal Enthalpies -461.873346 Eh
Sum of electronic and thermal Free Energies -461.925985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.1596 -0.0001 5.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8308 -59.5093 -55.9684 0.0001 0.0218 0.0000

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