GENERAL INFO

Title: 000169607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102767
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: -877.833565938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5469 -3.0755 -2.4386 3.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3783 -97.7875 -105.3248 4.4264 -15.2660 0.1241

JOB |

Energies

Energy Value Units
SCF Done: -877.833490306 Eh
Zero-point correction 0.237545 Eh
Thermal correction to Energy 0.255637 Eh
Thermal correction to Enthalpy 0.256581 Eh
Thermal correction to Gibbs Free Energy 0.189588 Eh
Sum of electronic and zero-point Energies -877.595945 Eh
Sum of electronic and thermal Energies -877.577854 Eh
Sum of electronic and thermal Enthalpies -877.576909 Eh
Sum of electronic and thermal Free Energies -877.643903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4092 2.9344 -2.2601 3.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9212 -99.9071 -106.3882 3.6336 14.5850 -4.5066

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