GENERAL INFO

Title: 000198388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -538.205465667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6683 -0.8851 0.0060 4.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5288 -68.8065 -68.7751 -0.0159 0.0074 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -538.205465098 Eh
Zero-point correction 0.212256 Eh
Thermal correction to Energy 0.222336 Eh
Thermal correction to Enthalpy 0.223281 Eh
Thermal correction to Gibbs Free Energy 0.175894 Eh
Sum of electronic and zero-point Energies -537.993209 Eh
Sum of electronic and thermal Energies -537.983129 Eh
Sum of electronic and thermal Enthalpies -537.982184 Eh
Sum of electronic and thermal Free Energies -538.029571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6708 0.8716 -0.0013 4.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1378 -68.8127 -68.7751 0.0492 0.0013 0.0000

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