GENERAL INFO

Title: 000222427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O3
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: -695.272554797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0146 1.6948 1.7400 3.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7632 -94.0069 -94.3513 -1.7080 -2.8265 -2.7949

JOB |

Energies

Energy Value Units
SCF Done: -695.272528674 Eh
Zero-point correction 0.322118 Eh
Thermal correction to Energy 0.338893 Eh
Thermal correction to Enthalpy 0.339837 Eh
Thermal correction to Gibbs Free Energy 0.278056 Eh
Sum of electronic and zero-point Energies -694.950410 Eh
Sum of electronic and thermal Energies -694.933636 Eh
Sum of electronic and thermal Enthalpies -694.932691 Eh
Sum of electronic and thermal Free Energies -694.994473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0504 0.5822 -2.3118 3.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8378 -91.7652 -96.6660 0.4549 -3.5151 1.3785

Report data Creative Commons License
This HTML file Creative Commons License