GENERAL INFO

Title: 000173719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107524
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: -538.251410214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3373 -1.4402 2.7145 3.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0942 -65.7073 -69.9288 -1.2974 -3.7642 -0.0444

JOB |

Energies

Energy Value Units
SCF Done: -538.251387144 Eh
Zero-point correction 0.207858 Eh
Thermal correction to Energy 0.221381 Eh
Thermal correction to Enthalpy 0.222325 Eh
Thermal correction to Gibbs Free Energy 0.165739 Eh
Sum of electronic and zero-point Energies -538.043529 Eh
Sum of electronic and thermal Energies -538.030006 Eh
Sum of electronic and thermal Enthalpies -538.029062 Eh
Sum of electronic and thermal Free Energies -538.085648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1629 1.8109 -2.5000 3.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9135 -65.3554 -70.6820 0.7990 3.8019 0.6396

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