GENERAL INFO

Title: 000296954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O6
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: -877.855901548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4085 1.0131 -0.5185 1.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2640 -95.6036 -104.5507 -5.3085 -8.0990 -0.5922

JOB |

Energies

Energy Value Units
SCF Done: -877.855876118 Eh
Zero-point correction 0.238397 Eh
Thermal correction to Energy 0.255953 Eh
Thermal correction to Enthalpy 0.256897 Eh
Thermal correction to Gibbs Free Energy 0.191256 Eh
Sum of electronic and zero-point Energies -877.617479 Eh
Sum of electronic and thermal Energies -877.599923 Eh
Sum of electronic and thermal Enthalpies -877.598979 Eh
Sum of electronic and thermal Free Energies -877.664620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2198 -0.9822 0.6697 1.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6610 -88.5867 -104.9802 4.2326 6.7092 1.9342

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