GENERAL INFO

Title: 000124245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90904
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: -533.673493750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0572 1.3349 -0.0611 1.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7048 -51.2344 -57.7615 -1.2695 1.9139 1.4062

JOB |

Energies

Energy Value Units
SCF Done: -533.673500787 Eh
Zero-point correction 0.136384 Eh
Thermal correction to Energy 0.146236 Eh
Thermal correction to Enthalpy 0.147181 Eh
Thermal correction to Gibbs Free Energy 0.101287 Eh
Sum of electronic and zero-point Energies -533.537117 Eh
Sum of electronic and thermal Energies -533.527264 Eh
Sum of electronic and thermal Enthalpies -533.526320 Eh
Sum of electronic and thermal Free Energies -533.572214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0950 1.3331 0.0463 1.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1569 -52.1325 -57.5869 4.6091 0.5485 -1.5245

Report data Creative Commons License
This HTML file Creative Commons License