GENERAL INFO

Title: 000090517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62746
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: -574.103583121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.7851 0.0004 3.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2364 -68.1664 -67.6771 0.0005 1.5012 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -574.103569818 Eh
Zero-point correction 0.190250 Eh
Thermal correction to Energy 0.199770 Eh
Thermal correction to Enthalpy 0.200714 Eh
Thermal correction to Gibbs Free Energy 0.156102 Eh
Sum of electronic and zero-point Energies -573.913319 Eh
Sum of electronic and thermal Energies -573.903800 Eh
Sum of electronic and thermal Enthalpies -573.902856 Eh
Sum of electronic and thermal Free Energies -573.947467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.7852 0.0000 3.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2082 -68.3926 -67.7055 0.0000 -1.3044 0.0000

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