GENERAL INFO

Title: 000034723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -539.423861050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0877 1.1118 -0.7324 2.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0337 -69.5000 -67.8145 3.3498 -3.5688 -0.7775

JOB |

Energies

Energy Value Units
SCF Done: -539.423849284 Eh
Zero-point correction 0.229826 Eh
Thermal correction to Energy 0.243248 Eh
Thermal correction to Enthalpy 0.244192 Eh
Thermal correction to Gibbs Free Energy 0.191313 Eh
Sum of electronic and zero-point Energies -539.194023 Eh
Sum of electronic and thermal Energies -539.180601 Eh
Sum of electronic and thermal Enthalpies -539.179657 Eh
Sum of electronic and thermal Free Energies -539.232536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0719 1.0896 0.8071 2.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2016 -69.5425 -67.6256 -3.1882 -3.7851 0.7763

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