GENERAL INFO

Title: 000124929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 6
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: -877.809085319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6242 -0.6386 2.7790 3.2816

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9923 -104.0374 -100.0804 -0.5447 10.4714 -2.0056

JOB |

Energies

Energy Value Units
SCF Done: -877.809037177 Eh
Zero-point correction 0.237588 Eh
Thermal correction to Energy 0.255258 Eh
Thermal correction to Enthalpy 0.256202 Eh
Thermal correction to Gibbs Free Energy 0.189865 Eh
Sum of electronic and zero-point Energies -877.571449 Eh
Sum of electronic and thermal Energies -877.553779 Eh
Sum of electronic and thermal Enthalpies -877.552835 Eh
Sum of electronic and thermal Free Energies -877.619172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6133 0.3567 -2.8352 3.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0448 -104.3173 -99.8258 -0.7375 -10.6524 -1.3291

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