GENERAL INFO

Title: 000257255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O5
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: -727.745272016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5780 -0.9802 -2.1300 2.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1892 -81.9336 -85.8004 4.6049 1.9269 -3.8028

JOB |

Energies

Energy Value Units
SCF Done: -727.745310008 Eh
Zero-point correction 0.246368 Eh
Thermal correction to Energy 0.261355 Eh
Thermal correction to Enthalpy 0.262299 Eh
Thermal correction to Gibbs Free Energy 0.204768 Eh
Sum of electronic and zero-point Energies -727.498942 Eh
Sum of electronic and thermal Energies -727.483955 Eh
Sum of electronic and thermal Enthalpies -727.483011 Eh
Sum of electronic and thermal Free Energies -727.540542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7077 -0.7371 2.1881 2.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7214 -82.8170 -85.7668 -4.0880 1.8132 3.7058

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