GENERAL INFO

Title: 000112041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 O 3
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: -658.355997092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3148 -2.0758 0.5133 4.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5485 -85.3412 -88.6737 7.8725 -2.2242 0.7927

JOB |

Energies

Energy Value Units
SCF Done: -658.356016012 Eh
Zero-point correction 0.337507 Eh
Thermal correction to Energy 0.356228 Eh
Thermal correction to Enthalpy 0.357172 Eh
Thermal correction to Gibbs Free Energy 0.287294 Eh
Sum of electronic and zero-point Energies -658.018509 Eh
Sum of electronic and thermal Energies -657.999788 Eh
Sum of electronic and thermal Enthalpies -657.998844 Eh
Sum of electronic and thermal Free Energies -658.068722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2737 -2.1549 0.5303 4.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9569 -85.8907 -88.7260 8.7902 -2.5015 0.9840

Report data Creative Commons License
This HTML file Creative Commons License