GENERAL INFO

Title: 000066045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -726.596748858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3716 -2.2473 -1.0219 2.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5906 -82.9257 -89.6505 1.7234 1.4196 3.6828

JOB |

Energies

Energy Value Units
SCF Done: -726.596721647 Eh
Zero-point correction 0.221143 Eh
Thermal correction to Energy 0.236824 Eh
Thermal correction to Enthalpy 0.237769 Eh
Thermal correction to Gibbs Free Energy 0.175002 Eh
Sum of electronic and zero-point Energies -726.375579 Eh
Sum of electronic and thermal Energies -726.359897 Eh
Sum of electronic and thermal Enthalpies -726.358953 Eh
Sum of electronic and thermal Free Energies -726.421720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4578 1.1909 2.1054 2.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7204 -89.3537 -84.6988 -1.5422 -3.2463 3.5602

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