GENERAL INFO

Title: 000069409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 4
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: -574.153164273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 3.3875 0.0110 3.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2338 -72.4886 -62.6625 0.0036 -0.0118 -0.0276

JOB |

Energies

Energy Value Units
SCF Done: -574.153164256 Eh
Zero-point correction 0.183884 Eh
Thermal correction to Energy 0.195949 Eh
Thermal correction to Enthalpy 0.196893 Eh
Thermal correction to Gibbs Free Energy 0.142548 Eh
Sum of electronic and zero-point Energies -573.969280 Eh
Sum of electronic and thermal Energies -573.957215 Eh
Sum of electronic and thermal Enthalpies -573.956271 Eh
Sum of electronic and thermal Free Energies -574.010616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.3875 -0.0004 3.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2337 -72.6652 -62.6625 0.0006 0.0127 -0.0097

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