GENERAL INFO

Title: 000244581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149126
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: -725.598233302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8353 5.2197 2.1730 6.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9650 -83.8205 -72.2124 2.1852 -2.0614 -1.3061

JOB |

Energies

Energy Value Units
SCF Done: -725.598244593 Eh
Zero-point correction 0.215896 Eh
Thermal correction to Energy 0.230561 Eh
Thermal correction to Enthalpy 0.231505 Eh
Thermal correction to Gibbs Free Energy 0.176075 Eh
Sum of electronic and zero-point Energies -725.382349 Eh
Sum of electronic and thermal Energies -725.367683 Eh
Sum of electronic and thermal Enthalpies -725.366739 Eh
Sum of electronic and thermal Free Energies -725.422170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5040 -5.3351 -2.4369 6.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1971 -83.2476 -72.5973 -2.4406 2.0697 -2.1244

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