GENERAL INFO

Title: 000164227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -649.205225418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1518 0.5416 1.5059 4.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6711 -73.4829 -71.1906 2.2828 -2.7613 10.3377

JOB |

Energies

Energy Value Units
SCF Done: -649.205253041 Eh
Zero-point correction 0.191442 Eh
Thermal correction to Energy 0.203579 Eh
Thermal correction to Enthalpy 0.204523 Eh
Thermal correction to Gibbs Free Energy 0.154215 Eh
Sum of electronic and zero-point Energies -649.013811 Eh
Sum of electronic and thermal Energies -649.001674 Eh
Sum of electronic and thermal Enthalpies -649.000730 Eh
Sum of electronic and thermal Free Energies -649.051038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1130 -0.3471 1.6621 4.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2026 -70.6735 -73.2340 2.4714 4.0345 -9.8557

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