GENERAL INFO

Title: 000245458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O5
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: -806.259515459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7064 1.1075 0.1184 1.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0332 -97.1289 -96.4900 6.1387 1.5398 2.3348

JOB |

Energies

Energy Value Units
SCF Done: -806.259502988 Eh
Zero-point correction 0.301082 Eh
Thermal correction to Energy 0.319925 Eh
Thermal correction to Enthalpy 0.320869 Eh
Thermal correction to Gibbs Free Energy 0.250455 Eh
Sum of electronic and zero-point Energies -805.958421 Eh
Sum of electronic and thermal Energies -805.939578 Eh
Sum of electronic and thermal Enthalpies -805.938634 Eh
Sum of electronic and thermal Free Energies -806.009048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7093 -0.9551 -0.5695 1.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9870 -94.5895 -98.8261 5.5829 2.8721 -0.7199

Report data Creative Commons License
This HTML file Creative Commons License