GENERAL INFO

Title: 000103879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -658.125650847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4991 -0.1286 3.3226 4.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8600 -91.4032 -96.0483 -4.8165 6.5465 4.3572

JOB |

Energies

Energy Value Units
SCF Done: -658.125668465 Eh
Zero-point correction 0.320868 Eh
Thermal correction to Energy 0.338313 Eh
Thermal correction to Enthalpy 0.339258 Eh
Thermal correction to Gibbs Free Energy 0.275374 Eh
Sum of electronic and zero-point Energies -657.804801 Eh
Sum of electronic and thermal Energies -657.787355 Eh
Sum of electronic and thermal Enthalpies -657.786411 Eh
Sum of electronic and thermal Free Energies -657.850295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4951 0.2021 3.3232 4.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5339 -91.5984 -96.0390 -4.9397 -6.8528 -4.4625

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