GENERAL INFO

Title: 000113432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -660.561088423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6602 -0.9945 1.3784 1.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0337 -90.2738 -98.8841 -0.3608 5.4431 3.4027

JOB |

Energies

Energy Value Units
SCF Done: -660.560996127 Eh
Zero-point correction 0.365028 Eh
Thermal correction to Energy 0.384984 Eh
Thermal correction to Enthalpy 0.385928 Eh
Thermal correction to Gibbs Free Energy 0.314612 Eh
Sum of electronic and zero-point Energies -660.195968 Eh
Sum of electronic and thermal Energies -660.176012 Eh
Sum of electronic and thermal Enthalpies -660.175068 Eh
Sum of electronic and thermal Free Energies -660.246384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6763 -0.9216 1.4209 1.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1564 -89.9273 -99.1397 -0.0866 5.5691 2.8957

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