GENERAL INFO

Title: 000103807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83459
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: -533.681122939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8019 -3.1305 0.2524 3.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7299 -65.6841 -57.5817 5.0095 -0.1236 0.7658

JOB |

Energies

Energy Value Units
SCF Done: -533.681131148 Eh
Zero-point correction 0.133035 Eh
Thermal correction to Energy 0.144547 Eh
Thermal correction to Enthalpy 0.145491 Eh
Thermal correction to Gibbs Free Energy 0.094205 Eh
Sum of electronic and zero-point Energies -533.548096 Eh
Sum of electronic and thermal Energies -533.536584 Eh
Sum of electronic and thermal Enthalpies -533.535640 Eh
Sum of electronic and thermal Free Energies -533.586926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7934 -3.1429 0.0070 3.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7290 -65.6589 -57.5155 -5.1319 -0.0038 -0.0123

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