GENERAL INFO

Title: 000012198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6566
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: -574.156630918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3243 -1.6286 -1.5329 2.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1477 -60.1961 -65.5522 3.3978 -8.4209 -1.1401

JOB |

Energies

Energy Value Units
SCF Done: -574.156647118 Eh
Zero-point correction 0.183324 Eh
Thermal correction to Energy 0.196125 Eh
Thermal correction to Enthalpy 0.197069 Eh
Thermal correction to Gibbs Free Energy 0.141216 Eh
Sum of electronic and zero-point Energies -573.973323 Eh
Sum of electronic and thermal Energies -573.960522 Eh
Sum of electronic and thermal Enthalpies -573.959578 Eh
Sum of electronic and thermal Free Energies -574.015431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3294 1.0645 1.9662 2.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9525 -60.2018 -66.1259 -5.9936 6.9675 0.6405

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