GENERAL INFO

Title: 000002568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167
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: -533.686402123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0708 2.0334 1.6247 2.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3171 -53.7946 -59.4663 -2.6970 0.8394 -6.3543

JOB |

Energies

Energy Value Units
SCF Done: -533.686438787 Eh
Zero-point correction 0.135919 Eh
Thermal correction to Energy 0.145808 Eh
Thermal correction to Enthalpy 0.146752 Eh
Thermal correction to Gibbs Free Energy 0.099464 Eh
Sum of electronic and zero-point Energies -533.550519 Eh
Sum of electronic and thermal Energies -533.540631 Eh
Sum of electronic and thermal Enthalpies -533.539687 Eh
Sum of electronic and thermal Free Energies -533.586975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7359 1.8239 1.7064 2.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6671 -55.9646 -60.1400 -3.3005 3.1939 -5.3885

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