GENERAL INFO

Title: 000219671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O3
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: -657.198505581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5126 -2.6008 -1.6056 3.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7170 -89.5090 -88.3327 -6.3850 -5.7848 -1.6084

JOB |

Energies

Energy Value Units
SCF Done: -657.198485375 Eh
Zero-point correction 0.313726 Eh
Thermal correction to Energy 0.332056 Eh
Thermal correction to Enthalpy 0.333000 Eh
Thermal correction to Gibbs Free Energy 0.264636 Eh
Sum of electronic and zero-point Energies -656.884759 Eh
Sum of electronic and thermal Energies -656.866429 Eh
Sum of electronic and thermal Enthalpies -656.865485 Eh
Sum of electronic and thermal Free Energies -656.933850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4368 2.7158 1.5301 3.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5876 -89.8569 -88.7829 6.9400 5.9834 -2.0584

Report data Creative Commons License
This HTML file Creative Commons License