GENERAL INFO

Title: 000094866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -838.585748377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.2035 0.0003 3.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7896 -84.5122 -108.2441 -0.0010 -13.7186 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -838.585724895 Eh
Zero-point correction 0.209854 Eh
Thermal correction to Energy 0.226574 Eh
Thermal correction to Enthalpy 0.227518 Eh
Thermal correction to Gibbs Free Energy 0.164193 Eh
Sum of electronic and zero-point Energies -838.375870 Eh
Sum of electronic and thermal Energies -838.359151 Eh
Sum of electronic and thermal Enthalpies -838.358207 Eh
Sum of electronic and thermal Free Energies -838.421532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2035 0.0009 0.0000 3.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3019 -84.9577 -110.0772 0.0004 0.0039 12.0634

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