GENERAL INFO

Title: 000081571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52889
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: -538.235209075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3071 -0.8621 0.5778 7.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4926 -67.6852 -64.0866 -1.8253 0.4965 0.3152

JOB |

Energies

Energy Value Units
SCF Done: -538.235199040 Eh
Zero-point correction 0.210463 Eh
Thermal correction to Energy 0.222521 Eh
Thermal correction to Enthalpy 0.223465 Eh
Thermal correction to Gibbs Free Energy 0.172195 Eh
Sum of electronic and zero-point Energies -538.024736 Eh
Sum of electronic and thermal Energies -538.012678 Eh
Sum of electronic and thermal Enthalpies -538.011734 Eh
Sum of electronic and thermal Free Energies -538.063004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2930 0.9800 -0.5697 7.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9323 -67.7783 -64.0856 2.3946 -0.4744 0.3612

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