GENERAL INFO

Title: 000014297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -533.694344503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -1.5932 -0.0027 1.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6926 -54.4594 -66.6545 -0.0050 5.4302 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -533.694361351 Eh
Zero-point correction 0.136364 Eh
Thermal correction to Energy 0.146289 Eh
Thermal correction to Enthalpy 0.147234 Eh
Thermal correction to Gibbs Free Energy 0.098813 Eh
Sum of electronic and zero-point Energies -533.557997 Eh
Sum of electronic and thermal Energies -533.548072 Eh
Sum of electronic and thermal Enthalpies -533.547128 Eh
Sum of electronic and thermal Free Energies -533.595549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 1.5935 -0.0044 1.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7634 -54.3473 -67.5830 -0.0141 -3.4555 -0.0463

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