GENERAL INFO

Title: 000170467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -844.358830932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0612 2.4865 0.1392 2.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4702 -93.3860 -108.2912 -4.3940 2.6189 0.5146

JOB |

Energies

Energy Value Units
SCF Done: -844.358816273 Eh
Zero-point correction 0.304536 Eh
Thermal correction to Energy 0.325529 Eh
Thermal correction to Enthalpy 0.326473 Eh
Thermal correction to Gibbs Free Energy 0.250545 Eh
Sum of electronic and zero-point Energies -844.054280 Eh
Sum of electronic and thermal Energies -844.033288 Eh
Sum of electronic and thermal Enthalpies -844.032344 Eh
Sum of electronic and thermal Free Energies -844.108271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3452 2.2959 -0.4988 2.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2565 -92.1421 -108.0854 4.1619 3.7937 1.0484

Report data Creative Commons License
This HTML file Creative Commons License