GENERAL INFO

Title: 000054794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34605
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: -538.200478184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5956 2.8672 1.4400 3.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6809 -69.2183 -71.4137 -10.3660 -0.4018 0.5329

JOB |

Energies

Energy Value Units
SCF Done: -538.200472310 Eh
Zero-point correction 0.208918 Eh
Thermal correction to Energy 0.221590 Eh
Thermal correction to Enthalpy 0.222534 Eh
Thermal correction to Gibbs Free Energy 0.168481 Eh
Sum of electronic and zero-point Energies -537.991554 Eh
Sum of electronic and thermal Energies -537.978883 Eh
Sum of electronic and thermal Enthalpies -537.977938 Eh
Sum of electronic and thermal Free Energies -538.031992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4349 3.0887 1.1148 3.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8689 -70.5580 -71.4942 -9.9303 0.6011 0.2855

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