GENERAL INFO

Title: 000000551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 5
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: -646.888494790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3437 2.4174 0.1494 2.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2879 -78.2679 -69.5349 2.0578 -2.5519 -0.4246

JOB |

Energies

Energy Value Units
SCF Done: -646.888501463 Eh
Zero-point correction 0.143150 Eh
Thermal correction to Energy 0.155807 Eh
Thermal correction to Enthalpy 0.156752 Eh
Thermal correction to Gibbs Free Energy 0.101748 Eh
Sum of electronic and zero-point Energies -646.745351 Eh
Sum of electronic and thermal Energies -646.732694 Eh
Sum of electronic and thermal Enthalpies -646.731750 Eh
Sum of electronic and thermal Free Energies -646.786753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3691 -2.4043 0.2598 2.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1876 -78.2213 -69.6489 1.8320 2.2494 0.8429

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