GENERAL INFO

Title: 000241949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O3
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: -538.246747976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2363 2.1573 0.6367 2.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4616 -68.3307 -71.5334 2.6840 0.7191 2.2366

JOB |

Energies

Energy Value Units
SCF Done: -538.246730811 Eh
Zero-point correction 0.211336 Eh
Thermal correction to Energy 0.223067 Eh
Thermal correction to Enthalpy 0.224012 Eh
Thermal correction to Gibbs Free Energy 0.173364 Eh
Sum of electronic and zero-point Energies -538.035394 Eh
Sum of electronic and thermal Energies -538.023663 Eh
Sum of electronic and thermal Enthalpies -538.022719 Eh
Sum of electronic and thermal Free Energies -538.073367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2846 -0.6861 2.1133 2.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3966 -72.6424 -67.6035 0.8200 -2.2385 -0.5534

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