GENERAL INFO

Title: 000156550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 7
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: -799.533702323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5620 -6.3097 -2.5297 7.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4172 -76.3898 -82.3826 -4.1309 2.6097 0.3551

JOB |

Energies

Energy Value Units
SCF Done: -799.533657882 Eh
Zero-point correction 0.196239 Eh
Thermal correction to Energy 0.212449 Eh
Thermal correction to Enthalpy 0.213393 Eh
Thermal correction to Gibbs Free Energy 0.150916 Eh
Sum of electronic and zero-point Energies -799.337418 Eh
Sum of electronic and thermal Energies -799.321209 Eh
Sum of electronic and thermal Enthalpies -799.320265 Eh
Sum of electronic and thermal Free Energies -799.382742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4940 5.4650 -3.2716 7.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4240 -76.3076 -82.4103 -4.5111 -1.6030 -1.3989

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