GENERAL INFO

Title: 000108011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 8
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: -1030.47547090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1055 -2.8939 -2.5817 5.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0083 -126.3700 -112.1682 -14.1622 7.2862 1.0149

JOB |

Energies

Energy Value Units
SCF Done: -1030.47550867 Eh
Zero-point correction 0.291453 Eh
Thermal correction to Energy 0.312379 Eh
Thermal correction to Enthalpy 0.313323 Eh
Thermal correction to Gibbs Free Energy 0.240180 Eh
Sum of electronic and zero-point Energies -1030.184056 Eh
Sum of electronic and thermal Energies -1030.163130 Eh
Sum of electronic and thermal Enthalpies -1030.162186 Eh
Sum of electronic and thermal Free Energies -1030.235328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1876 -2.4263 2.9111 5.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3797 -125.0410 -111.7488 16.2977 6.4545 0.9950

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