GENERAL INFO

Title: 000024197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 5
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: -688.542238147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2488 -3.9017 0.1938 4.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1783 -79.6072 -81.3707 -0.6947 -7.6329 -0.6140

JOB |

Energies

Energy Value Units
SCF Done: -688.542234044 Eh
Zero-point correction 0.216330 Eh
Thermal correction to Energy 0.232072 Eh
Thermal correction to Enthalpy 0.233016 Eh
Thermal correction to Gibbs Free Energy 0.170528 Eh
Sum of electronic and zero-point Energies -688.325904 Eh
Sum of electronic and thermal Energies -688.310162 Eh
Sum of electronic and thermal Enthalpies -688.309218 Eh
Sum of electronic and thermal Free Energies -688.371706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4593 3.7769 -0.0719 4.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1416 -80.5487 -81.3392 -1.2669 7.9452 0.2552

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