GENERAL INFO

Title: 000090882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 7
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: -951.787666714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0375 1.8592 -1.8176 3.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7581 -90.9389 -110.7187 -10.7511 -10.8530 -0.2334

JOB |

Energies

Energy Value Units
SCF Done: -951.787679253 Eh
Zero-point correction 0.216361 Eh
Thermal correction to Energy 0.235889 Eh
Thermal correction to Enthalpy 0.236834 Eh
Thermal correction to Gibbs Free Energy 0.166581 Eh
Sum of electronic and zero-point Energies -951.571319 Eh
Sum of electronic and thermal Energies -951.551790 Eh
Sum of electronic and thermal Enthalpies -951.550846 Eh
Sum of electronic and thermal Free Energies -951.621098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1480 1.6352 1.9036 3.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5217 -96.5945 -116.6553 8.1283 -8.5307 1.0585

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