GENERAL INFO

Title: 000262814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192560
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: -695.224969264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1775 0.4408 -2.6049 2.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3990 -91.0599 -97.1466 -3.2323 5.5114 -1.2521

JOB |

Energies

Energy Value Units
SCF Done: -695.224933828 Eh
Zero-point correction 0.319424 Eh
Thermal correction to Energy 0.337743 Eh
Thermal correction to Enthalpy 0.338687 Eh
Thermal correction to Gibbs Free Energy 0.271856 Eh
Sum of electronic and zero-point Energies -694.905510 Eh
Sum of electronic and thermal Energies -694.887191 Eh
Sum of electronic and thermal Enthalpies -694.886247 Eh
Sum of electronic and thermal Free Energies -694.953078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2553 0.3725 -2.5790 2.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6214 -92.5167 -95.6432 -0.9518 -6.6704 2.6004

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