GENERAL INFO

Title: 000220068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O6
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: -880.255829232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6806 2.0644 -0.2392 2.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4406 -89.6740 -104.1351 -3.6820 -4.0928 4.6714

JOB |

Energies

Energy Value Units
SCF Done: -880.255863940 Eh
Zero-point correction 0.282006 Eh
Thermal correction to Energy 0.302431 Eh
Thermal correction to Enthalpy 0.303375 Eh
Thermal correction to Gibbs Free Energy 0.228620 Eh
Sum of electronic and zero-point Energies -879.973858 Eh
Sum of electronic and thermal Energies -879.953433 Eh
Sum of electronic and thermal Enthalpies -879.952489 Eh
Sum of electronic and thermal Free Energies -880.027244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4801 0.8681 -0.4899 2.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6785 -91.7396 -104.9280 -1.1045 -3.9934 0.5253

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