GENERAL INFO

Title: 000084130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55066
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: -538.248921462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8837 4.1860 -0.7509 4.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2665 -72.4778 -67.2536 -9.6328 6.2666 -0.4635

JOB |

Energies

Energy Value Units
SCF Done: -538.248919190 Eh
Zero-point correction 0.207404 Eh
Thermal correction to Energy 0.221235 Eh
Thermal correction to Enthalpy 0.222179 Eh
Thermal correction to Gibbs Free Energy 0.163720 Eh
Sum of electronic and zero-point Energies -538.041515 Eh
Sum of electronic and thermal Energies -538.027684 Eh
Sum of electronic and thermal Enthalpies -538.026740 Eh
Sum of electronic and thermal Free Energies -538.085199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8617 -4.1184 -1.0792 4.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5845 -73.3462 -66.7372 -9.1032 -7.5571 0.1478

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