GENERAL INFO

Title: 000240545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149548
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: -533.700516416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4836 -0.7636 0.2006 0.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1279 -48.2891 -61.9554 -6.6295 8.1133 1.2642

JOB |

Energies

Energy Value Units
SCF Done: -533.700494600 Eh
Zero-point correction 0.133236 Eh
Thermal correction to Energy 0.144431 Eh
Thermal correction to Enthalpy 0.145376 Eh
Thermal correction to Gibbs Free Energy 0.095348 Eh
Sum of electronic and zero-point Energies -533.567259 Eh
Sum of electronic and thermal Energies -533.556063 Eh
Sum of electronic and thermal Enthalpies -533.555119 Eh
Sum of electronic and thermal Free Energies -533.605146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9254 -0.0154 0.0296 0.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5610 -62.9670 -60.8987 0.2163 0.0869 -7.6570

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