GENERAL INFO

Title: 000126119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -807.456952251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9904 0.5549 0.3331 3.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1552 -92.7058 -93.7813 -5.3760 -11.2464 -0.2956

JOB |

Energies

Energy Value Units
SCF Done: -807.456872576 Eh
Zero-point correction 0.321722 Eh
Thermal correction to Energy 0.341645 Eh
Thermal correction to Enthalpy 0.342589 Eh
Thermal correction to Gibbs Free Energy 0.270510 Eh
Sum of electronic and zero-point Energies -807.135150 Eh
Sum of electronic and thermal Energies -807.115227 Eh
Sum of electronic and thermal Enthalpies -807.114283 Eh
Sum of electronic and thermal Free Energies -807.186363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6962 1.2356 -0.7531 3.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0726 -95.4164 -96.8399 4.3097 -8.0026 3.4568

Report data Creative Commons License
This HTML file Creative Commons License