GENERAL INFO

Title: 000069002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42892
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: -538.247742004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2246 -0.1771 0.8455 2.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8761 -75.6230 -64.7805 -7.8175 2.6036 6.5118

JOB |

Energies

Energy Value Units
SCF Done: -538.247741254 Eh
Zero-point correction 0.206414 Eh
Thermal correction to Energy 0.220378 Eh
Thermal correction to Enthalpy 0.221322 Eh
Thermal correction to Gibbs Free Energy 0.165144 Eh
Sum of electronic and zero-point Energies -538.041327 Eh
Sum of electronic and thermal Energies -538.027364 Eh
Sum of electronic and thermal Enthalpies -538.026420 Eh
Sum of electronic and thermal Free Energies -538.082597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2654 -0.1827 -0.7279 2.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3608 -74.2791 -66.5728 7.0845 3.6013 -7.6578

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