GENERAL INFO

Title: 000176436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -765.853986073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6517 6.1856 2.7954 6.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8602 -100.9511 -86.2106 6.1264 -0.7793 -4.8879

JOB |

Energies

Energy Value Units
SCF Done: -765.854006786 Eh
Zero-point correction 0.250005 Eh
Thermal correction to Energy 0.266181 Eh
Thermal correction to Enthalpy 0.267125 Eh
Thermal correction to Gibbs Free Energy 0.207365 Eh
Sum of electronic and zero-point Energies -765.604002 Eh
Sum of electronic and thermal Energies -765.587826 Eh
Sum of electronic and thermal Enthalpies -765.586882 Eh
Sum of electronic and thermal Free Energies -765.646642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6525 -6.0835 3.0107 6.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8965 -101.4803 -86.6129 6.1332 0.4910 5.7848

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