GENERAL INFO

Title: 000082282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -763.672703387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0146 0.2003 -2.1788 2.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0064 -81.2333 -89.4027 10.0261 -17.1936 -2.0679

JOB |

Energies

Energy Value Units
SCF Done: -763.672714305 Eh
Zero-point correction 0.221416 Eh
Thermal correction to Energy 0.237725 Eh
Thermal correction to Enthalpy 0.238670 Eh
Thermal correction to Gibbs Free Energy 0.172753 Eh
Sum of electronic and zero-point Energies -763.451298 Eh
Sum of electronic and thermal Energies -763.434989 Eh
Sum of electronic and thermal Enthalpies -763.434045 Eh
Sum of electronic and thermal Free Energies -763.499962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0470 0.4502 2.1406 2.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1946 -80.5345 -89.0537 -11.8094 -15.8701 1.5219

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