GENERAL INFO

Title: 000156477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -696.432772649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6846 -0.3983 0.1674 1.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9916 -92.7184 -99.0222 -1.3260 -7.4127 2.5651

JOB |

Energies

Energy Value Units
SCF Done: -696.432707732 Eh
Zero-point correction 0.341387 Eh
Thermal correction to Energy 0.360847 Eh
Thermal correction to Enthalpy 0.361791 Eh
Thermal correction to Gibbs Free Energy 0.294467 Eh
Sum of electronic and zero-point Energies -696.091320 Eh
Sum of electronic and thermal Energies -696.071861 Eh
Sum of electronic and thermal Enthalpies -696.070917 Eh
Sum of electronic and thermal Free Energies -696.138241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6432 -0.5062 -0.2598 1.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7841 -92.0131 -99.8734 2.9609 -6.3023 -2.4969

Report data Creative Commons License
This HTML file Creative Commons License