GENERAL INFO

Title: 000195755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118490
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: -688.464052890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9779 -1.4061 2.8198 3.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7976 -89.9677 -73.5359 5.1763 -9.1934 -4.3192

JOB |

Energies

Energy Value Units
SCF Done: -688.463996057 Eh
Zero-point correction 0.217557 Eh
Thermal correction to Energy 0.231907 Eh
Thermal correction to Enthalpy 0.232851 Eh
Thermal correction to Gibbs Free Energy 0.174743 Eh
Sum of electronic and zero-point Energies -688.246439 Eh
Sum of electronic and thermal Energies -688.232089 Eh
Sum of electronic and thermal Enthalpies -688.231145 Eh
Sum of electronic and thermal Free Energies -688.289253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5954 -1.5973 2.8250 3.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3859 -91.4471 -73.4574 -0.1055 -9.8094 -1.7657

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