GENERAL INFO

Title: 000101748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -801.916190333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4904 -3.2990 -0.0992 5.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3830 -87.9964 -74.5944 2.6244 -13.9222 5.1663

JOB |

Energies

Energy Value Units
SCF Done: -801.916219356 Eh
Zero-point correction 0.242828 Eh
Thermal correction to Energy 0.259685 Eh
Thermal correction to Enthalpy 0.260629 Eh
Thermal correction to Gibbs Free Energy 0.198403 Eh
Sum of electronic and zero-point Energies -801.673391 Eh
Sum of electronic and thermal Energies -801.656534 Eh
Sum of electronic and thermal Enthalpies -801.655590 Eh
Sum of electronic and thermal Free Energies -801.717817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5434 1.6007 2.8016 5.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3949 -73.1232 -88.9516 -11.3582 8.4794 -2.5483

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