GENERAL INFO

Title: 000076607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -725.577428677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1201 -2.9023 0.4247 3.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8096 -88.4914 -79.7426 0.3037 0.8826 -3.2353

JOB |

Energies

Energy Value Units
SCF Done: -725.577480255 Eh
Zero-point correction 0.217354 Eh
Thermal correction to Energy 0.231781 Eh
Thermal correction to Enthalpy 0.232726 Eh
Thermal correction to Gibbs Free Energy 0.176775 Eh
Sum of electronic and zero-point Energies -725.360126 Eh
Sum of electronic and thermal Energies -725.345699 Eh
Sum of electronic and thermal Enthalpies -725.344755 Eh
Sum of electronic and thermal Free Energies -725.400706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3120 -2.7594 0.3715 3.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6036 -87.8488 -79.8053 1.0974 1.0271 -3.3336

Report data Creative Commons License
This HTML file Creative Commons License