GENERAL INFO

Title: 000010678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6458
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: -914.714416425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.8538 0.8338 2.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6710 -88.7811 -119.4144 -0.0223 -0.0132 17.4705

JOB |

Energies

Energy Value Units
SCF Done: -914.714369125 Eh
Zero-point correction 0.217287 Eh
Thermal correction to Energy 0.234240 Eh
Thermal correction to Enthalpy 0.235184 Eh
Thermal correction to Gibbs Free Energy 0.168959 Eh
Sum of electronic and zero-point Energies -914.497082 Eh
Sum of electronic and thermal Energies -914.480129 Eh
Sum of electronic and thermal Enthalpies -914.479185 Eh
Sum of electronic and thermal Free Energies -914.545410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 1.7241 -1.0779 2.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6731 -84.8541 -123.4069 0.0359 -0.0217 12.6636

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