GENERAL INFO

Title: 000187456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 8
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: -992.422602583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3709 -2.0597 -1.9617 3.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6066 -103.0313 -111.2972 8.9861 -5.6764 -0.4735

JOB |

Energies

Energy Value Units
SCF Done: -992.422579363 Eh
Zero-point correction 0.285560 Eh
Thermal correction to Energy 0.305730 Eh
Thermal correction to Enthalpy 0.306674 Eh
Thermal correction to Gibbs Free Energy 0.235602 Eh
Sum of electronic and zero-point Energies -992.137019 Eh
Sum of electronic and thermal Energies -992.116849 Eh
Sum of electronic and thermal Enthalpies -992.115905 Eh
Sum of electronic and thermal Free Energies -992.186978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2569 -1.8095 -2.5749 3.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1900 -110.0990 -109.1636 9.5102 -3.9264 1.7009

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