GENERAL INFO

Title: 000257375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161904
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: -806.271179394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4863 0.5668 -2.2570 2.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4354 -100.3398 -98.8155 -5.2424 1.4355 -4.3829

JOB |

Energies

Energy Value Units
SCF Done: -806.271155690 Eh
Zero-point correction 0.299740 Eh
Thermal correction to Energy 0.319510 Eh
Thermal correction to Enthalpy 0.320454 Eh
Thermal correction to Gibbs Free Energy 0.250660 Eh
Sum of electronic and zero-point Energies -805.971416 Eh
Sum of electronic and thermal Energies -805.951646 Eh
Sum of electronic and thermal Enthalpies -805.950702 Eh
Sum of electronic and thermal Free Energies -806.020495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5017 -1.1570 2.0079 2.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9122 -98.2404 -101.9619 4.1329 -1.3022 -4.3318

Report data Creative Commons License
This HTML file Creative Commons License