GENERAL INFO

Title: 000096259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -727.794475158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0175 4.7042 -0.1978 4.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7846 -93.3057 -78.1743 0.2035 0.1373 -0.3681

JOB |

Energies

Energy Value Units
SCF Done: -727.794463267 Eh
Zero-point correction 0.244215 Eh
Thermal correction to Energy 0.260541 Eh
Thermal correction to Enthalpy 0.261485 Eh
Thermal correction to Gibbs Free Energy 0.197481 Eh
Sum of electronic and zero-point Energies -727.550248 Eh
Sum of electronic and thermal Energies -727.533923 Eh
Sum of electronic and thermal Enthalpies -727.532978 Eh
Sum of electronic and thermal Free Energies -727.596982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 3.2815 3.3765 4.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7874 -86.1299 -85.7460 -0.2185 -0.0078 -7.7148

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