GENERAL INFO

Title: 000030720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20634
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: -765.845197729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3587 1.4996 -3.8495 4.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3848 -81.2514 -93.9094 2.7053 0.2805 3.8212

JOB |

Energies

Energy Value Units
SCF Done: -765.845181494 Eh
Zero-point correction 0.248176 Eh
Thermal correction to Energy 0.266519 Eh
Thermal correction to Enthalpy 0.267463 Eh
Thermal correction to Gibbs Free Energy 0.198705 Eh
Sum of electronic and zero-point Energies -765.597005 Eh
Sum of electronic and thermal Energies -765.578663 Eh
Sum of electronic and thermal Enthalpies -765.577718 Eh
Sum of electronic and thermal Free Energies -765.646477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4733 -1.6019 -3.7652 4.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8839 -81.5392 -94.1328 2.5924 0.0906 -3.7636

Report data Creative Commons License
This HTML file Creative Commons License