GENERAL INFO

Title: 000043414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -914.629051730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0843 3.7793 -1.0143 4.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0542 -106.2832 -108.9910 -6.7265 12.3609 -12.8368

JOB |

Energies

Energy Value Units
SCF Done: -914.629040673 Eh
Zero-point correction 0.221083 Eh
Thermal correction to Energy 0.237889 Eh
Thermal correction to Enthalpy 0.238833 Eh
Thermal correction to Gibbs Free Energy 0.173767 Eh
Sum of electronic and zero-point Energies -914.407958 Eh
Sum of electronic and thermal Energies -914.391152 Eh
Sum of electronic and thermal Enthalpies -914.390207 Eh
Sum of electronic and thermal Free Energies -914.455274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9782 -3.9209 -0.6078 4.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5727 -102.2202 -110.6075 -7.5675 -13.3836 12.9891

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