GENERAL INFO

Title: 000095521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -877.841783298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2841 -3.7720 1.0984 4.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5539 -105.2161 -102.0144 -3.1452 4.5053 2.4011

JOB |

Energies

Energy Value Units
SCF Done: -877.841756738 Eh
Zero-point correction 0.237336 Eh
Thermal correction to Energy 0.254796 Eh
Thermal correction to Enthalpy 0.255740 Eh
Thermal correction to Gibbs Free Energy 0.189603 Eh
Sum of electronic and zero-point Energies -877.604421 Eh
Sum of electronic and thermal Energies -877.586961 Eh
Sum of electronic and thermal Enthalpies -877.586017 Eh
Sum of electronic and thermal Free Energies -877.652154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4588 -3.7201 1.0568 4.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0443 -109.8683 -102.4339 -1.0060 3.3613 3.5634

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