GENERAL INFO

Title: 000048623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30158
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: -727.693557862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7863 -3.1785 0.1241 3.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9518 -86.7278 -83.7799 -1.6656 0.1462 0.1713

JOB |

Energies

Energy Value Units
SCF Done: -727.693557716 Eh
Zero-point correction 0.242369 Eh
Thermal correction to Energy 0.260333 Eh
Thermal correction to Enthalpy 0.261278 Eh
Thermal correction to Gibbs Free Energy 0.191159 Eh
Sum of electronic and zero-point Energies -727.451189 Eh
Sum of electronic and thermal Energies -727.433224 Eh
Sum of electronic and thermal Enthalpies -727.432280 Eh
Sum of electronic and thermal Free Energies -727.502398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7772 -3.1860 0.0009 3.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1200 -86.8119 -83.7720 -1.5512 0.0421 0.0256

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