GENERAL INFO

Title: 000121818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92236
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: -649.290016097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0856 3.0312 2.1685 4.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9301 -76.7604 -71.4306 -3.0726 9.8664 -0.0313

JOB |

Energies

Energy Value Units
SCF Done: -649.290013130 Eh
Zero-point correction 0.188832 Eh
Thermal correction to Energy 0.203099 Eh
Thermal correction to Enthalpy 0.204043 Eh
Thermal correction to Gibbs Free Energy 0.143337 Eh
Sum of electronic and zero-point Energies -649.101181 Eh
Sum of electronic and thermal Energies -649.086914 Eh
Sum of electronic and thermal Enthalpies -649.085970 Eh
Sum of electronic and thermal Free Energies -649.146676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0586 -3.0798 2.1253 4.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5194 -76.9582 -71.2102 -3.1599 -10.0586 0.0541

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