GENERAL INFO

Title: 000015449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 O 1
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: -586.590000754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4507 -0.4001 -1.1476 1.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7925 -91.7048 -91.7715 0.2066 6.2070 -0.2482

JOB |

Energies

Energy Value Units
SCF Done: -586.589991608 Eh
Zero-point correction 0.384411 Eh
Thermal correction to Energy 0.403841 Eh
Thermal correction to Enthalpy 0.404786 Eh
Thermal correction to Gibbs Free Energy 0.333945 Eh
Sum of electronic and zero-point Energies -586.205581 Eh
Sum of electronic and thermal Energies -586.186150 Eh
Sum of electronic and thermal Enthalpies -586.185206 Eh
Sum of electronic and thermal Free Energies -586.256046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4506 -0.4426 1.1320 1.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7889 -91.7311 -91.7317 -0.4217 6.2141 0.2616

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