GENERAL INFO

Title: 000221686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O2
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: -660.536106332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4672 0.7329 -1.1647 2.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1711 -93.6199 -93.0665 3.0718 -0.5361 0.4323

JOB |

Energies

Energy Value Units
SCF Done: -660.536100777 Eh
Zero-point correction 0.367763 Eh
Thermal correction to Energy 0.386251 Eh
Thermal correction to Enthalpy 0.387195 Eh
Thermal correction to Gibbs Free Energy 0.321386 Eh
Sum of electronic and zero-point Energies -660.168338 Eh
Sum of electronic and thermal Energies -660.149850 Eh
Sum of electronic and thermal Enthalpies -660.148906 Eh
Sum of electronic and thermal Free Energies -660.214714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5159 0.6544 1.1489 2.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9762 -93.7274 -93.0630 -3.1483 -0.7823 -0.5134

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