GENERAL INFO

Title: 000298225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O6
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: -725.559210895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4227 -1.6239 -2.6323 4.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4204 -77.3204 -79.8087 -8.3532 -6.7757 1.0665

JOB |

Energies

Energy Value Units
SCF Done: -725.559187092 Eh
Zero-point correction 0.214709 Eh
Thermal correction to Energy 0.230109 Eh
Thermal correction to Enthalpy 0.231053 Eh
Thermal correction to Gibbs Free Energy 0.172456 Eh
Sum of electronic and zero-point Energies -725.344478 Eh
Sum of electronic and thermal Energies -725.329078 Eh
Sum of electronic and thermal Enthalpies -725.328134 Eh
Sum of electronic and thermal Free Energies -725.386731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3858 3.0009 0.9009 4.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9868 -77.7349 -79.4939 10.5853 -0.7750 -0.4265

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