GENERAL INFO

Title: 000093284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -878.980201512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 1.3809 -0.0090 1.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4937 -82.9984 -99.7103 0.1221 20.7291 -0.1003

JOB |

Energies

Energy Value Units
SCF Done: -878.980204054 Eh
Zero-point correction 0.257690 Eh
Thermal correction to Energy 0.277599 Eh
Thermal correction to Enthalpy 0.278543 Eh
Thermal correction to Gibbs Free Energy 0.206421 Eh
Sum of electronic and zero-point Energies -878.722514 Eh
Sum of electronic and thermal Energies -878.702605 Eh
Sum of electronic and thermal Enthalpies -878.701661 Eh
Sum of electronic and thermal Free Energies -878.773783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 1.3808 -0.0011 1.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8592 -83.2274 -100.3455 -0.0147 20.6856 0.0213

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