GENERAL INFO

Title: 000273706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O4
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: -533.676755692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0001 -0.0004 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2875 -64.5134 -57.5467 -16.4117 -0.1046 -0.0479

JOB |

Energies

Energy Value Units
SCF Done: -533.676755337 Eh
Zero-point correction 0.131939 Eh
Thermal correction to Energy 0.141980 Eh
Thermal correction to Enthalpy 0.142924 Eh
Thermal correction to Gibbs Free Energy 0.094959 Eh
Sum of electronic and zero-point Energies -533.544816 Eh
Sum of electronic and thermal Energies -533.534776 Eh
Sum of electronic and thermal Enthalpies -533.533832 Eh
Sum of electronic and thermal Free Energies -533.581796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0001 0.0004 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3264 -64.4748 -57.5463 16.4348 -0.0148 -0.0042

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