GENERAL INFO

Title: 000138651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71926
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: -574.139536417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2211 1.2929 -2.4180 3.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3233 -59.8226 -70.3865 4.6098 -1.3116 -0.8737

JOB |

Energies

Energy Value Units
SCF Done: -574.139526715 Eh
Zero-point correction 0.183364 Eh
Thermal correction to Energy 0.197038 Eh
Thermal correction to Enthalpy 0.197982 Eh
Thermal correction to Gibbs Free Energy 0.141871 Eh
Sum of electronic and zero-point Energies -573.956163 Eh
Sum of electronic and thermal Energies -573.942489 Eh
Sum of electronic and thermal Enthalpies -573.941545 Eh
Sum of electronic and thermal Free Energies -573.997655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3698 -1.3969 2.2762 3.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3473 -58.6685 -70.4010 -4.7342 0.9617 -0.0737

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