GENERAL INFO

Title: 000106158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 O 2
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: -661.718222705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6510 -1.2874 -1.0833 2.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1279 -92.6925 -96.4718 -1.8258 -3.0160 1.2454

JOB |

Energies

Energy Value Units
SCF Done: -661.718204037 Eh
Zero-point correction 0.387641 Eh
Thermal correction to Energy 0.407384 Eh
Thermal correction to Enthalpy 0.408328 Eh
Thermal correction to Gibbs Free Energy 0.337369 Eh
Sum of electronic and zero-point Energies -661.330563 Eh
Sum of electronic and thermal Energies -661.310820 Eh
Sum of electronic and thermal Enthalpies -661.309876 Eh
Sum of electronic and thermal Free Energies -661.380835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6826 -1.2861 -1.0348 2.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0175 -92.6918 -96.5686 -1.8359 -2.9730 1.0217

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