GENERAL INFO

Title: 000078121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53353
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: -574.081858754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 -0.4237 0.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8032 -67.2423 -70.4079 -4.9907 0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -574.081826605 Eh
Zero-point correction 0.188760 Eh
Thermal correction to Energy 0.198627 Eh
Thermal correction to Enthalpy 0.199571 Eh
Thermal correction to Gibbs Free Energy 0.151658 Eh
Sum of electronic and zero-point Energies -573.893066 Eh
Sum of electronic and thermal Energies -573.883200 Eh
Sum of electronic and thermal Enthalpies -573.882256 Eh
Sum of electronic and thermal Free Energies -573.930169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0003 -0.4237 0.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4548 -67.5911 -70.3832 -3.9892 -0.0005 0.0001

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