GENERAL INFO

Title: 000242519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O7
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: -878.045384129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2150 1.4113 -0.5379 1.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8481 -101.9304 -100.8421 -5.6326 0.1911 2.3350

JOB |

Energies

Energy Value Units
SCF Done: -878.045284062 Eh
Zero-point correction 0.254181 Eh
Thermal correction to Energy 0.272046 Eh
Thermal correction to Enthalpy 0.272990 Eh
Thermal correction to Gibbs Free Energy 0.208098 Eh
Sum of electronic and zero-point Energies -877.791103 Eh
Sum of electronic and thermal Energies -877.773238 Eh
Sum of electronic and thermal Enthalpies -877.772294 Eh
Sum of electronic and thermal Free Energies -877.837186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4998 -0.9390 0.7902 1.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6435 -102.1876 -101.9051 -0.7745 -0.3897 2.6748

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